COMP6v2 -- ColabFit
Collection
Datasets from COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 -- ColabFit format
•
4 items
•
Updated
Dataset Viewer
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000854136226192861984745
|
10008541362261928619847450473926950055793629551788798878755049730358358426679735898388901743985760926054706875352057440226014158349495969690094644741533342
| 2025-04-16T18:44:42
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -10,773.989071
|
[
[
-0.7147978562007846,
-0.015871274206338173,
2.2479156685871877
],
[
1.0469244051514197,
-0.2566472027247398,
-0.9126606428686828
],
[
-2.149490366537717,
-1.2931125484999286,
0.40506636611118074
],
[
-0.4699153624755276,
-1.3863255918282527,
-0.2487186251134802
],
[
-0.8194227638138295,
-0.892056214547832,
-0.432656298684788
],
[
1.0872839813161332,
0.17866787452660562,
0.47187327937368745
],
[
1.192365258075442,
0.8246722254396136,
1.528251834652293
],
[
0.27819888592947845,
1.138832711189303,
-0.08906107372499628
],
[
-0.13193922697862276,
0.3251799455552484,
-0.6604154713009398
],
[
0.14001357509906218,
-0.5846670122382953,
-0.8117869943498341
],
[
0.16573010827244336,
0.28231753637826096,
0.06918758237709276
],
[
0.17178845430573822,
1.0159164430429357,
-1.1207757188181668
],
[
0.23599216527544126,
0.8782879973522035,
0.07848941093866217
],
[
0.2478911392536506,
0.2330408700012677,
0.13440983690285396
],
[
-0.2806223713297493,
-0.4482359019920538,
-0.6591190970612693
]
] |
[] | null | null | null | null | null | null | 2.54097
| 1.286857
| null |
CO_7545159505288965094659575
|
7545159505288965094659575653802432182126545485734725636432788431071821295822215558337832712199767387642119414451679939229485906040575735872448412947332645
|
3105864044229506149640423287237025602809070535256199804165102585661739824987529698149527731219561321377399135881728369465001519589032071115009885375211398
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.457688808441162,
0.7224209904670715,
-0.7002074122428894
],
[
2.1015169620513916,
-0.5473446846008301,
-0.161838099360466
],
[
1.205979347229004,
-0.47904887795448303,
0.8856901526451111
],
[
-0.22581659257411957,
-0.10940529406070709,
0.4004787802696228
],
[
-1.019450306892395,
1.0016130208969116,
0.49374333024024963
],
[
-2.203366756439209,
0.6542240381240845,
-0.12108136713504791
],
[
-2.172692060470581,
-0.625862181186676,
-0.6017200946807861
],
[
-1.0028659105300903,
-1.094989538192749,
-0.2686038315296173
],
[
1.5406570434570312,
1.2698014974594116,
-0.9015737175941467
],
[
3.1364824771881104,
0.6671684384346008,
-1.5242571830749512
],
[
2.9755043983459473,
1.2751731872558594,
0.09310135245323181
],
[
1.1246047019958496,
-1.5017939805984497,
1.390197992324829
],
[
1.5194934606552124,
0.14497877657413483,
1.7165354490280151
],
[
-0.9293153882026672,
1.9696229696273804,
0.9488850831985474
],
[
-3.0374982357025146,
1.2067220211029053,
0.03342380002140999
]
] |
[
false,
false,
false
] |
C4H7N3O
|
C4H7N3O
|
A7B4C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.4666666666666667,
0.2,
0.06666666666666667
] |
[
6,
8,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_015__ix_4166"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/4472/MD_1023068225164936761324472.json
| null |
{"cm5-atomic-charges": [-0.13985499739646912, -0.29097598791122437, -0.03491700068116188, 0.07722999900579453, 0.013218999840319157, -0.31676000356674194, -0.11094299703836441, -0.2254360020160675, 0.09276200085878372, 0.1203169971704483, 0.08887699991464615, 0.11768999695777893, 0.09852399677038193, 0.1407890021800995, 0.36947101354599, -6.000000212225132e-06], "hirshfeld-atomic-charges": [-0.014828000217676163, -0.18967799842357635, 0.03019299916923046, 0.007815999910235405, -0.01547400001436472, -0.04468100145459175, -0.08280900120735168, -0.14684300124645233, 0.029436999931931496, 0.05971900001168251, 0.028984999284148216, 0.058639999479055405, 0.0347599983215332, 0.074972003698349, 0.16978499293327332, -6.000000212225132e-06], "hirshfeld-atomic-dipoles": [[0.011528000235557556, -0.06345199793577194, -0.024602999910712242], [-0.04131599888205528, 0.11791399866342545, 0.03842400014400482], [0.046470001339912415, 0.0023610000498592854, -0.054986998438835144], [0.08559899777173996, -0.055948998779058456, 0.008307999931275845], [-0.04193099960684776, 0.12798500061035156, 0.029603000730276108], [-0.09840100258588791, 0.01116199977695942, 0.0018649999983608723], [0.12735700607299805, 0.1083109974861145, 0.08318199962377548], [-0.044248998165130615, 0.17175500094890594, 0.04276899993419647], [-0.09010100364685059, 0.08201500028371811, -0.03415299952030182], [0.11088699847459793, 0.002326000016182661, -0.12610499560832977], [0.07242900133132935, 0.07606799900531769, 0.08654399961233139], [-0.0045540002174675465, -0.13106100261211395, 0.08106400072574615], [0.0395830012857914, 0.06618800014257431, 0.12118499726057053], [0.010746999643743038, 0.1595029979944229, 0.0756789967417717], [-0.18178699910640717, 0.12457100301980972, 0.038081999868154526], [0.0022609999869018793, 0.7996950149536133, 0.36685699224472046]], "hash": "10230682251649367613244727166318463976834623662845704984500467183138461299247243557119101278275531572648641562511104215598907551880824970365604908917930572", "id": "MD_1023068225164936761324472"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000822183056145568089243
|
10008221830561455680892432568329666759303578956488368525795116249058346842030027724735593490902078012013873472654692416608563062186469101139910918028781973
| 2025-04-17T18:26:41
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -10,804.095167
|
[
[
2.4381986928886716,
5.36008055996725,
6.090246459633396
],
[
1.2098250779364406,
-2.4244709224476764,
-1.227907412885668
],
[
4.0721334371041555,
4.576408571066492,
-1.6513160020844
],
[
-3.476069512702213,
-1.0270124374343295,
2.9529070621401643
],
[
4.5976890380005,
3.367082437807509,
3.7024594258241046
],
[
-4.418570534421568,
-2.771562061020463,
-4.4902482658506
],
[
-4.7615440109061185,
-0.44959740665741843,
-1.2735603440214192
],
[
1.3432065130203588,
-1.0996563293105055,
0.3357629808235008
],
[
-0.5842250883615432,
-0.14773009868814477,
0.062001244528608924
],
[
-1.406859770522635,
-4.0637351094654,
-6.483178875382307
],
[
0.21700061465204054,
0.28883455773242606,
0.6745997122585112
],
[
-2.334245870446602,
-1.5568357284812102,
0.9578159471410377
],
[
-2.400046353905378,
0.9955627035045619,
-0.6859268816472518
],
[
1.403767570514275,
-3.252987312872768,
0.09596455672376115
],
[
2.5818165021151347,
1.561403069275095,
1.5405259548139845
],
[
1.4644726752220607,
-2.136021293133876,
1.785132011697424
],
[
0.05345094378468565,
2.780236926871349,
-2.385277510356402
]
] |
[] | null | null | null | null | null | null | 8.471504
| 4.200344
| null |
CO_1329202708214545476259251
|
1329202708214545476259251362835940183454898368837258562793975107777169898357906072011471409148094409366925783402150406372073039403936611787802130510431228
|
451166367667148748300764887535452465561720288925249813042790374621165043269878844037683388481294470410778260837900573014969031997887196107187886542444835
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.967317581176758,
0.12234679609537125,
-0.23305337131023407
],
[
-1.4705538749694824,
0.10795500129461288,
0.07783003151416779
],
[
-1.164517879486084,
-1.2770617008209229,
0.6047546863555908
],
[
-0.5307262539863586,
1.0789299011230469,
-0.44020310044288635
],
[
0.8176102638244629,
0.6365290284156799,
-0.025488408282399178
],
[
1.67943274974823,
1.3027327060699463,
0.7918096780776978
],
[
1.2394964694976807,
-0.583156168460846,
-0.49081456661224365
],
[
2.555083751678467,
-0.8592733144760132,
-0.3792816400527954
],
[
-3.173011302947998,
1.182450294494629,
-0.4268021285533905
],
[
-3.245364189147949,
-0.378980427980423,
-0.989246666431427
],
[
-3.6222336292266846,
-0.25260770320892334,
0.552600622177124
],
[
-1.922224998474121,
-1.8044040203094482,
0.8446813821792603
],
[
-0.19207414984703064,
-1.5836583375930786,
0.9360154271125793
],
[
-0.922130823135376,
2.226487636566162,
-0.5407876968383789
],
[
0.5237914323806763,
-1.1504175662994385,
-1.1251111030578613
],
[
2.866410493850708,
0.143024742603302,
-0.5564180016517639
],
[
2.7468628883361816,
-1.4418823719024658,
0.5534704923629761
]
] |
[
false,
false,
false
] |
C4H9N3O
|
C4H9N3O
|
A9B4C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.23529411764705882,
0.5294117647058824,
0.17647058823529413,
0.058823529411764705
] |
[
6,
6,
7,
6,
6,
8,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_017__ix_7119"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/8786/MD_1182258665296167483568786.json
| null |
{"cm5-atomic-charges": [-0.2578890025615692, 0.11944500356912613, -0.6696029901504517, -0.14910200238227844, 0.23819500207901, -0.41055598855018616, -0.36796700954437256, -0.5312190055847168, 0.10378900170326233, 0.11258099973201752, 0.10444799810647964, 0.33532100915908813, 0.30683401226997375, 0.12377399951219559, 0.3115130066871643, 0.329694002866745, 0.3008120059967041, 7.100000220816582e-05], "hirshfeld-atomic-charges": [-0.09810300171375275, 0.08927900344133377, -0.23058000206947327, -0.12035399675369263, 0.1460369974374771, -0.3766329884529114, -0.09503600001335144, -0.21010899543762207, 0.05101799964904785, 0.03846700116991997, 0.05055699869990349, 0.11836300045251846, 0.13556399941444397, 0.0824820026755333, 0.14662399888038635, 0.1296059936285019, 0.14289000630378723, 7.100000220816582e-05], "hirshfeld-atomic-dipoles": [[-0.010857000015676022, -0.035048000514507294, -0.012330999597907066], [-0.053158000111579895, -0.06860899925231934, 0.07041700184345245], [-0.012137000449001789, -0.006227999925613403, 0.051927000284194946], [0.0668649971485138, 0.07826600223779678, 0.006699000019580126], [0.010014999657869339, -0.014863000251352787, -0.023685000836849213], [-0.033438000828027725, -0.0690699964761734, -0.05963899940252304], [0.014359000138938427, -0.04785500094294548, -0.024224000051617622], [-0.06419599801301956, 0.11460000276565552, 0.16717399656772614], [-0.032763998955488205, 0.1452219933271408, -0.032666999846696854], [-0.06920900195837021, -0.09453699737787247, -0.13952100276947021], [-0.10189200192689896, -0.06365600228309631, 0.09620200097560883], [-0.1627819985151291, -0.13854800164699554, 0.060610998421907425], [0.151418998837471, -0.08941099792718887, 0.08493699878454208], [-0.05375700071454048, 0.16370199620723724, -0.009579000063240528], [-0.09108900278806686, -0.10624899715185165, -0.11723099648952484], [0.07340099662542343, 0.1505649983882904, -0.07464700192213058], [0.031314998865127563, -0.11445199698209763, 0.15850399434566498], [-0.33790498971939087, -0.19617100059986115, 0.20294900238513947]], "hash": "11822586652961674835687862252987281893308677121450104425125769102711287390821353392830587172791788324978753254314525877495939077883057538238537781084730097", "id": "MD_1182258665296167483568786"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000803128059171807367704
|
10008031280591718073677046243673491201500935390078547332998086522986407649660940048382209057208979527617199333445596517866822199227399211365894884437260458
| 2025-04-16T21:52:07
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -25,430.188389
|
[
[
-0.31471105325871807,
0.9090607803360025,
6.49417147205509
],
[
0.8274376582460673,
-3.3840980529597267,
-9.07507665506207
],
[
4.908058172697453,
-3.325465261547604,
3.7314407926478017
],
[
-0.6475552786783143,
-2.4625648721310482,
2.381975068320198
],
[
-1.8160878694653528,
-3.182574074720168,
-1.9698153399439053
],
[
-0.5061804903535355,
-0.21555722811686368,
-0.6571644746982612
],
[
-2.3637851794695526,
3.5847684931691783,
2.3090458190147167
],
[
1.7495228511107255,
0.4368208952276496,
-3.8112285545472258
],
[
-2.234277914983572,
3.478420898467815,
-0.7266513909364766
],
[
-1.1360983483835891,
1.6829870274060588,
1.310915202757343
],
[
-0.21290302388565172,
1.7784744150625877,
0.4511434559764422
],
[
-0.08539028365188367,
-2.983355865605647,
-2.2757456714030515
],
[
2.1743417040950694,
0.43747209811427773,
1.226530804043761
],
[
-0.7051352380262217,
-4.44727252466439,
0.9135691236080914
],
[
0.08450811484417807,
0.6956776413084155,
-0.37490033513203813
],
[
-0.7973769003363149,
0.13103284967319567,
2.6444609222687614
],
[
1.0205672116038964,
-1.3224388784966017,
-0.3879783472133564
],
[
-0.9507910858645057,
5.466025511787903,
-2.0830922037172415
],
[
-1.1507290241968129,
0.7177853913616283,
2.7857382937233583
],
[
-0.12094433680252328,
1.1908033443025332,
-0.7012655277220278
],
[
-1.3650512071129863,
-0.42933241682751955,
0.5167262973745722
],
[
-0.9850743227654796,
0.08685088413322889,
-2.6506145057105224
],
[
1.3896323927878877,
3.5804995865748936,
1.6477443204985571
],
[
0.95932484424058,
-2.0235541754157054,
1.1232378009648705
],
[
1.3703837923949092,
0.7485690716540065,
-0.38247165841994796
],
[
1.099407363823339,
-2.2459448269742013,
-0.7893523250392463
],
[
2.361884688853347,
3.672465977801762,
-1.2915530676145166
],
[
-2.5529772564693722,
-2.5755562771047664,
-0.35978944280656666
]
] |
[] | null | null | null | null | null | null | 9.720792
| 3.54928
| null |
CO_7951832814716867714018826
|
7951832814716867714018826062357908316525489673354588799874278491423035476166597991794101388515566559220772618275788863460152910745502633593890326039830397
|
8793944396615268055691023302275035572001628324608552695549880125801448842989088068680144535684187070408037794232366811903582923597369818142361750765037388
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.526489019393921,
2.705592155456543,
0.5636821389198303
],
[
1.6795165538787842,
1.8173519372940063,
-0.31125661730766296
],
[
2.264600992202759,
0.6838036179542542,
0.26073431968688965
],
[
2.5763602256774902,
-0.3384351134300232,
-0.798910915851593
],
[
3.972806453704834,
-0.6774362921714783,
-0.9347361922264099
],
[
1.8821710348129272,
-1.6485810279846191,
-0.17254875600337982
],
[
0.9699690341949463,
-1.1930772066116333,
0.8867771625518799
],
[
1.4840433597564697,
0.03844543173909187,
1.4452691078186035
],
[
-0.36900055408477783,
-0.897601842880249,
0.22426903247833252
],
[
-1.4052014350891113,
-1.8512338399887085,
0.05394524335861206
],
[
-1.2591625452041626,
-3.0514490604400635,
-0.12544554471969604
],
[
-2.7510905265808105,
-1.1463807821273804,
0.3452826142311096
],
[
-0.7601995468139648,
0.5567935109138489,
0.20734871923923492
],
[
-1.8553545475006104,
1.1224781274795532,
-0.32986876368522644
],
[
-2.1602954864501953,
2.396280527114868,
-0.19170498847961426
],
[
-3.0527560710906982,
0.1636064499616623,
-0.413758248090744
],
[
-4.1724934577941895,
0.6178649067878723,
-0.5471277832984924
],
[
1.4315398931503296,
3.50771164894104,
0.2127557247877121
],
[
2.3511695861816406,
1.9776227474212646,
-1.3522740602493286
],
[
0.7833837866783142,
1.373323678970337,
-0.7744593620300293
],
[
3.303499698638916,
0.9904657602310181,
0.6238873600959778
],
[
2.2180144786834717,
0.08663097023963928,
-1.6673585176467896
],
[
3.8218495845794678,
-1.6313308477401733,
-1.4376674890518188
],
[
2.8148601055145264,
-1.8803989887237549,
0.25187402963638306
],
[
1.293127179145813,
-2.458028793334961,
-0.689110279083252
],
[
0.5823087096214294,
-1.4929161071777344,
1.8837087154388428
],
[
-3.523578643798828,
-2.0127367973327637,
0.5049744248390198
],
[
-0.000975130358710885,
1.3406352996826172,
0.6742457151412964
]
] |
[
false,
false,
false
] |
C9H11FN2O5
|
C9FH11N2O5
|
A11B9C5D2E
|
[
"C",
"F",
"H",
"N",
"O"
] |
[
0.32142857142857145,
0.03571428571428571,
0.39285714285714285,
0.07142857142857142,
0.17857142857142858
] |
[
8,
6,
6,
6,
8,
6,
6,
8,
7,
6,
8,
7,
6,
6,
9,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 5
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_028__ix_156"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/2843/MD_6810780047088057820352843.json
| null |
{"cm5-atomic-charges": [-0.4561989903450012, -0.060210999101400375, -0.012887000106275082, -0.00936300028115511, -0.40977001190185547, -0.17250099778175354, 0.12231700122356415, -0.25172799825668335, -0.3209249973297119, 0.3713589906692505, -0.33219701051712036, -0.40907999873161316, 0.013031999580562115, 0.020340999588370323, -0.046897001564502716, 0.27692100405693054, -0.3088729977607727, 0.41232699155807495, 0.09126999974250793, 0.09248299896717072, 0.12027999758720398, 0.11214400082826614, 0.32030999660491943, 0.11648000031709671, 0.12077900022268295, 0.1565060019493103, 0.3036789894104004, 0.14063400030136108, 0.00023099999816622585], "hirshfeld-atomic-charges": [-0.18142299354076385, 0.004453000146895647, 0.02674799971282482, 0.04554799944162369, -0.23503899574279785, -0.07857099920511246, 0.10967099666595459, -0.1690319925546646, -0.11156299710273743, 0.23424799740314484, -0.29478999972343445, -0.18375299870967865, 0.003684000112116337, 0.03537299856543541, -0.06569000333547592, 0.1949550062417984, -0.27118998765945435, 0.1995609998703003, 0.04402099922299385, 0.014867999590933323, 0.05249100178480148, 0.03388499841094017, 0.18974600732326508, 0.03696500137448311, 0.06159500032663345, 0.07152500003576279, 0.17033100128173828, 0.061615001410245895, 0.00023099999816622585], "hirshfeld-atomic-dipoles": [[-0.01711600087583065, 0.055438000708818436, -0.0838949978351593], [-0.009596999734640121, 0.1562259942293167, 0.05717900022864342], [-0.0623369999229908, -0.05222899839282036, 0.08624199777841568], [0.08188299834728241, -0.02332800067961216, -0.02659500017762184], [-0.11842700093984604, -0.05111100152134895, -0.019561000168323517], [-0.014262000098824501, -0.025268999859690666, -0.03003700077533722], [-0.0034839999862015247, -0.006504000164568424, 0.010428999550640583], [-0.0045460001565515995, -0.024429000914096832, -0.10905200242996216], [0.009870000183582306, -0.014059999957680702, 0.03852299973368645], [-0.014751000329852104, 0.02533699944615364, -0.013547999784350395], [0.0035669999197125435, 0.044583000242710114, 0.005789999850094318], [-0.01836100034415722, -0.025505000725388527, -0.0967480018734932], [0.06939800083637238, -0.10362999886274338, 0.03280799835920334], [-0.10432799905538559, 0.1645900011062622, -0.057401999831199646], [0.007073000073432922, -0.03775700181722641, 0.009202999994158745], [0.022864999249577522, -0.07660999894142151, -0.05576299875974655], [0.03535600006580353, 0.002337000099942088, 0.01789500005543232], [-0.02319899946451187, 0.2103859931230545, -0.08033999800682068], [0.06010499969124794, 0.003806999884545803, -0.10214900225400925], [-0.0719669982790947, -0.04281799867749214, -0.05690599977970123], [0.13565100729465485, 0.05000599846243858, 0.0401110015809536], [-0.046859998255968094, 0.05647300183773041, -0.13435199856758118], [-0.01471799984574318, -0.1704840064048767, -0.0999549999833107], [0.12025800347328186, -0.0424249991774559, 0.07397399842739105], [-0.06663600355386734, -0.11337699741125107, -0.06330399960279465], [-0.06420999765396118, -0.031511999666690826, 0.15454000234603882], [-0.1392509937286377, -0.14892099797725677, 0.0423320010304451], [0.04050799831748009, 0.09033799916505814, 0.04107600077986717], [-0.20751400291919708, -0.13044799864292145, -0.4195060133934021]], "hash": "6810780047088057820352843753686489463143531453225150519115181378740805328820394598384580660298213504925423507276340472543046335197414913089422784187136246", "id": "MD_6810780047088057820352843"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000806066666458564482686
|
10008060666664585644826867708834332994806011770218646922407760055295819322930415485175464448086901471232352155223748838424633794371560345106325255724379063
| 2025-04-16T21:43:16
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -13,675.175305
|
[
[
1.8412818386784962,
-2.3569398450162176,
-0.9347828888765637
],
[
-3.9233222240346457,
2.645243906561463,
-0.02208235362214338
],
[
-2.8395016608107504,
-2.8744630651014416,
-0.03139495594722376
],
[
-1.99479541779796,
-1.3350679974921928,
4.304029380112425
],
[
5.422377077208843,
-2.7534573232322033,
0.7088638915407607
],
[
-0.3446718346979011,
1.7743368843931273,
-0.9406218188687461
],
[
0.9050467187070018,
0.8024377118107892,
-1.486791478265616
],
[
3.0490397732052044,
-0.23321304747681842,
4.596028186802724
],
[
-5.043597984472232,
-3.6018445250275657,
-1.8460200898190273
],
[
0.9138676591780042,
-0.5864210734382905,
1.4854759957220647
],
[
2.1167700571127757,
1.0108918207699755,
-4.113535911042472
],
[
0.2301886642074302,
0.23818092771743266,
0.4510889187483902
],
[
1.001511721655972,
0.9064006205989391,
0.6880014250897868
],
[
-1.4321510552356478,
0.47695988959265834,
-0.5369122690459831
],
[
1.3119902349199661,
0.3354928796262062,
-0.086031805673681
],
[
0.692832379380975,
0.8417202284066321,
-1.1244611378944824
],
[
2.1997189508329673,
2.186046325841898,
-2.6887267020501198
],
[
-1.520624225498443,
1.2863381732652486,
-0.3344537832393162
],
[
-0.4763839034778045,
-0.4610394792952239,
-0.014450917739001578
],
[
0.5365394290371073,
-1.2282944447382746,
-1.1449164504858453
],
[
-1.6224754386245765,
1.206430794397235,
0.729539177709954
],
[
3.9614163764586423,
-1.6537095578999452,
-2.8560430656417286
],
[
-4.211493693211319,
-0.9148825787453954,
1.365717007324595
],
[
1.4744645441711828,
4.0543976872529015,
2.8187306810666852
],
[
0.11702532251265317,
2.172772694400295,
0.3084782489178443
],
[
-3.6785579280936056,
-1.0231224530676628,
0.5441965369518553
],
[
1.3135049101273133,
-0.9151953061590391,
0.16107632394468985
]
] |
[] | null | null | null | null | null | null | 6.466758
| 3.158055
| null |
CO_1060416973574071824060595
|
10604169735740718240605955185852262523238121784302711449250745701532988883666383223151463282568112404074291190358248219887168364849982159964535302071026815
|
3401755331011241843165286063197973673787265144066735870597076226215338076610181174479585696948708100736373100949708162200937583206267117013708753927728507
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.0284581184387207,
2.0389208793640137,
0.29500812292099
],
[
-1.1655546426773071,
0.6904280781745911,
0.32909905910491943
],
[
-2.0214149951934814,
-0.47889474034309387,
0.39209383726119995
],
[
-2.5850486755371094,
-0.9307336807250977,
-0.9827011227607727
],
[
0.10369741916656494,
0.6508153676986694,
0.08859647065401077
],
[
0.9973570108413696,
1.6394492387771606,
-0.1590733826160431
],
[
2.328153133392334,
1.192792534828186,
-0.4520919620990753
],
[
2.416382312774658,
-0.14163067936897278,
0.13325321674346924
],
[
1.048107385635376,
-0.6253708600997925,
0.21467232704162598
],
[
0.7149007320404053,
-1.8036494255065918,
1.2192453145980835
],
[
0.6695062518119812,
-1.491795301437378,
-0.9883158206939697
],
[
-2.7657229900360107,
2.0115890502929688,
1.0949790477752686
],
[
-2.6383345127105713,
1.9612376689910889,
-0.6549466848373413
],
[
-1.20479154586792,
2.7782561779022217,
0.4247724413871765
],
[
-1.7093451023101807,
-1.4449576139450073,
0.7969090342521667
],
[
-2.9072604179382324,
-0.3594399690628052,
1.1088610887527466
],
[
-3.278676986694336,
-1.6070961952209473,
-0.49719154834747314
],
[
2.6994948387145996,
0.9814426898956299,
-1.4880783557891846
],
[
3.024705171585083,
1.9573930501937866,
-0.048461657017469406
],
[
2.624110221862793,
0.15401148796081543,
1.2349128723144531
],
[
3.2394604682922363,
-0.8474193811416626,
-0.2882192134857178
],
[
-0.32181110978126526,
-1.374510645866394,
2.2802553176879883
],
[
2.0071444511413574,
-1.9539296627044678,
1.353151798248291
],
[
0.17053848505020142,
-3.130587339401245,
0.47775134444236755
],
[
1.094361662864685,
-2.5524673461914062,
-1.1768823862075806
],
[
-0.3311316668987274,
-1.6099677085876465,
-0.9649394750595093
],
[
0.6068788170814514,
-0.8229736685752869,
-1.9080411195755005
]
] |
[
false,
false,
false
] |
C9H16O2
|
C9H16O2
|
A16B9C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5925925925925926,
0.07407407407407407
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27
| 3
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_027__ix_2800"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/5783/MD_1198516372551965320145783.json
| null |
{"cm5-atomic-charges": [-0.23873800039291382, -0.07221899926662445, -0.08141700178384781, -0.4330039918422699, 0.10351300239562988, -0.22921499609947205, -0.05062200129032135, -0.16506600379943848, -0.035064999014139175, -0.14510799944400787, -0.27700600028038025, 0.08900199830532074, 0.09931299835443497, 0.10166700184345245, 0.0857980027794838, 0.08694200217723846, 0.2962299883365631, 0.10116100311279297, 0.11501000076532364, 0.0892539992928505, 0.11069300025701523, 0.06693799793720245, 0.07986900210380554, 0.06280200183391571, 0.08438599854707718, 0.08179599791765213, 0.0733259990811348, 0.0002410000015515834], "hirshfeld-atomic-charges": [-0.10208900272846222, -0.05751200020313263, 0.003034000052139163, -0.265190988779068, 0.08533500134944916, -0.148934006690979, 0.026506999507546425, -0.07490099966526031, -0.012198000214993954, -0.08273500204086304, -0.13081799447536469, 0.03660200163722038, 0.050283998250961304, 0.04767400026321411, 0.02114200033247471, 0.03291900083422661, 0.16649599373340607, 0.043772999197244644, 0.0548040010035038, 0.03484399989247322, 0.06368999928236008, 0.04804600030183792, 0.042851999402046204, 0.04565700143575668, 0.04001900181174278, 0.007639000192284584, 0.023305000737309456, 0.0002410000015515834], "hirshfeld-atomic-dipoles": [[-0.006250999867916107, 0.012178000062704086, -0.0014169999631121755], [-0.08432900160551071, 0.01913600042462349, 0.013526000082492828], [-0.009856999851763248, 0.013460000045597553, -0.06807199865579605], [0.004526000004261732, -0.027269000187516212, 0.1294350028038025], [0.1364849954843521, 0.06911800056695938, -0.06115400046110153], [0.03670300170779228, -0.11045899987220764, 0.0014530000044032931], [-0.06781899929046631, 0.06294900178909302, -0.003275000024586916], [0.042180001735687256, -0.02501400001347065, -0.05731299892067909], [-0.0014850000152364373, 0.044884998351335526, 0.020495999604463577], [-9.7999996796716e-05, 0.05798700079321861, -0.05963600054383278], [0.03589000180363655, -0.009650000371038914, 0.0003209999995306134], [-0.10985200107097626, 0.00030499999411404133, 0.10670699924230576], [-0.09169399738311768, -0.013732999563217163, -0.12297099828720093], [0.11045099794864655, 0.0963440015912056, 0.029910000041127205], [-0.0062420000322163105, -0.11514099687337875, 0.050887998193502426], [-0.09891500324010849, -0.0029299999587237835, 0.0948989987373352], [-0.12763500213623047, -0.12707799673080444, 0.08305100351572037], [0.07509700208902359, -0.037223998457193375, -0.11670199781656265], [0.106454998254776, 0.10573899745941162, 0.05181099846959114], [0.016381999477744102, 0.058021001517772675, 0.12259399890899658], [0.1151219978928566, -0.08424399793148041, -0.0613429993391037], [-0.1027970016002655, 0.04619799926877022, 0.06309299916028976], [0.13278800249099731, 0.007215000223368406, -0.020661000162363052], [-0.03575100004673004, -0.08672100305557251, -0.08134700357913971], [0.037728000432252884, -0.1350719928741455, -0.04158399999141693], [-0.11386600136756897, -0.0207700002938509, -0.01577099971473217], [-0.03491000086069107, 0.07771500200033188, -0.10426999628543854], [-0.0416949987411499, -0.12405599653720856, -0.04732999950647354]], "hash": "11985163725519653201457836946959316005241489048758996469397724269550772921637967286975328985878750916510786558007883131124851152138274044832265483575739320", "id": "MD_1198516372551965320145783"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000859649289240284669417
|
10008596492892402846694174642440977812550027252437664204635771508494817919061390790809813313311731771321012445272573572732560541507236151589464033966622987
| 2025-04-16T20:33:11
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -16,994.726015
|
[
[
-3.850104069338926,
-5.498940452212583,
3.2755766732800238
],
[
2.8539345631445516,
0.17034145645318338,
-3.5954959051048156
],
[
-0.6532585751925533,
-2.1259649526660898,
-0.22399853676806178
],
[
-5.589396831266473,
2.0241646274367633,
4.942897932613307
],
[
3.7260284289300483,
-0.6294751738759589,
-1.0501879209876752
],
[
-2.5198837015543054,
0.8288881153605315,
-2.5977050821344867
],
[
-0.30809669106210513,
2.08409029581278,
1.142342860995541
],
[
2.0283775776186226,
-2.712575892699439,
1.1094545809630119
],
[
-3.2897490539110485,
1.1221919634522082,
-3.9980836403657993
],
[
2.348108057921792,
-1.3076967967100896,
2.1210418020758066
],
[
-1.5182642232562902,
0.7848813367272638,
1.8433019462632916
],
[
2.9075213431478053,
0.5974975033593981,
-3.3571161141771024
],
[
-0.701405013271841,
0.534368786538451,
0.5066126826803006
],
[
0.5164448933874489,
3.7791991851713593,
-1.5817362306400589
],
[
0.8854705908347744,
0.296600993529059,
-0.4973001975646439
],
[
1.2624676948503333,
2.9844350539510773,
2.220153989361857
],
[
1.368618327034773,
0.4859590390727971,
-1.041444326065007
],
[
0.3194015843247036,
1.0518880024963366,
-0.9635239066896455
],
[
-0.9552534070147811,
-1.559944350480173,
-0.809103266015146
],
[
-0.057299398001505686,
-1.096982180470336,
-0.8079089209948701
],
[
1.886741557998881,
2.811644490751173,
2.5608030445838943
],
[
-0.6604038644001741,
-4.624570822914508,
0.8014179771535607
]
] |
[] | null | null | null | null | null | null | 7.73116
| 3.503252
| null |
CO_1506765345820541960374702
|
1506765345820541960374702643433348481207551218120363624426755742802022008854337275229205627466563871030230658145100762377654705040918007322300538747878279
|
10207779959986847324579108007005672332100745195612588035894108891835039082434284183214660761250678981073793122796601299215818520711217994000531140638722847
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.153643012046814,
-2.440692186355591,
0.10166464745998383
],
[
-1.54207444190979,
-0.9142606258392334,
0.747513473033905
],
[
-1.4818302392959595,
-0.3125718832015991,
1.787850022315979
],
[
-1.4908394813537598,
-0.10873104631900787,
-0.6296588778495789
],
[
-0.4219900071620941,
-0.35414397716522217,
-1.505420446395874
],
[
0.8791035413742065,
-0.2881065905094147,
-0.7289422750473022
],
[
1.8504304885864258,
-1.2247917652130127,
-0.5602697730064392
],
[
2.6579794883728027,
-0.713634192943573,
0.39675474166870117
],
[
2.1893227100372314,
0.35954707860946655,
0.8747857213020325
],
[
1.0582581758499146,
0.7899633049964905,
0.06106703355908394
],
[
0.5848545432090759,
2.0950658321380615,
-0.030993890017271042
],
[
-0.7175912261009216,
2.3222455978393555,
0.03315417841076851
],
[
-1.6455050706863403,
1.3990859985351562,
-0.32111290097236633
],
[
-1.4036979675292969,
-3.522393226623535,
0.870079755783081
],
[
-0.0912211537361145,
-2.508336067199707,
0.1405923217535019
],
[
-1.656545877456665,
-3.041780471801758,
-0.8720707893371582
],
[
-2.5807440280914307,
-0.3316473960876465,
-0.8787374496459961
],
[
-0.5253663659095764,
0.24800920486450195,
-2.3720030784606934
],
[
-0.3186526298522949,
-1.3378804922103882,
-1.8595941066741943
],
[
2.029968738555908,
-2.1852307319641113,
-0.9444195628166199
],
[
2.7497384548187256,
1.0495831966400146,
1.3253579139709473
],
[
-0.8487527370452881,
3.6314001083374023,
-0.12785747647285461
]
] |
[
false,
false,
false
] |
C8H9N3O2
|
C8H9N3O2
|
A9B8C3D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.36363636363636365,
0.4090909090909091,
0.13636363636363635,
0.09090909090909091
] |
[
6,
6,
8,
6,
6,
6,
6,
7,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_022__ix_6886"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/9807/MD_1221013461001754443019807.json
| null |
{"cm5-atomic-charges": [-0.22059300541877747, 0.2231229990720749, -0.2563660144805908, 0.030983999371528625, -0.1713699996471405, 0.0966930016875267, -0.011746999807655811, -0.4325129985809326, 0.14567099511623383, -0.180185005068779, -0.2973310053348541, 0.21915200352668762, -0.2316109985113144, 0.06366699934005737, 0.09987899661064148, 0.10390499979257584, 0.12784899771213531, 0.12447600066661835, 0.12168999761343002, 0.13273300230503082, 0.15515300631523132, 0.1568550020456314, 0.0001140000022132881], "hirshfeld-atomic-charges": [-0.11068800091743469, 0.19399100542068481, -0.21329499781131744, 0.06231100112199783, -0.07114200294017792, 0.021696999669075012, -0.035992998629808426, -0.22953100502490997, 0.056359000504016876, -0.012288999743759632, -0.18985199928283691, 0.13651800155639648, -0.17085400223731995, 0.036841001361608505, 0.039896998554468155, 0.0696130022406578, 0.06384900212287903, 0.05946899950504303, 0.053971998393535614, 0.06280999630689621, 0.06413400173187256, 0.11229900270700455, 0.0001140000022132881], "hirshfeld-atomic-dipoles": [[0.0067819999530911446, 0.08286800235509872, -0.03097499907016754], [-0.08499500155448914, -0.06731899827718735, 0.024966999888420105], [0.005435999948531389, 0.00431300001218915, -0.008407999761402607], [-0.0001829999964684248, 0.07772599905729294, -0.017805999144911766], [0.005330000072717667, 0.01071999967098236, -0.040876999497413635], [-0.06351099908351898, 0.047912001609802246, -0.03671199828386307], [0.05524300038814545, -0.11411800235509872, -0.024699000641703606], [-0.11611299961805344, 0.047575999051332474, -0.07771900296211243], [-0.020500000566244125, 0.08095099776983261, 0.0769210010766983], [-0.0355600006878376, 0.08676999807357788, -0.0028860000893473625], [-0.04729799926280975, -0.23581500351428986, -0.023592999204993248], [-0.14005400240421295, -0.034811001271009445, 0.04902900010347366], [0.11563300341367722, -0.07918699830770493, -0.002687999978661537], [-0.008554999716579914, -0.11875200271606445, 0.05140800029039383], [0.14724500477313995, -0.03187600150704384, 0.014429000206291676], [-0.05490700155496597, -0.10002800077199936, -0.11753000319004059], [-0.15266799926757812, -0.03571600094437599, -0.023878000676631927], [-0.02163100056350231, 0.08049199730157852, -0.14828099310398102], [0.03310399875044823, -0.1327030062675476, -0.07704000174999237], [0.04130199924111366, -0.15862199664115906, -0.05487599968910217], [0.11139900237321854, 0.11495199799537659, 0.07599999755620956], [0.002139999996870756, 0.15674500167369843, -0.02259800024330616], [-0.22235800325870514, -0.3179210126399994, -0.4178119897842407]], "hash": "12210134610017544430198074058161218849947449674020259252577574096946053866115869013118989432324757967564178868835126056877790895043157026962820132148627564", "id": "MD_1221013461001754443019807"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000869368046553910770495
|
10008693680465539107704954445967657800086160322322592796440289116220042820520401902624142867395889768568937973035757467714248890449572433118303029845249782
| 2025-04-16T21:57:13
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -23,467.846476
|
[
[
-4.7944423265995715,
-0.5631845142717453,
1.1824370496824848
],
[
0.20495894928788944,
2.8911559171790917,
0.6351823731472238
],
[
-1.4479367443879503,
2.5206259349814366,
-0.5998932386366592
],
[
-0.8416960515871332,
-0.7632901697858592,
-0.8536176058024217
],
[
-1.2931224827905403,
-0.8419225635501112,
1.6046166252141123
],
[
-0.6808192370884654,
1.144197329489933,
-0.36523138131295246
],
[
2.349775194078935,
0.5873354843409725,
-1.5385266281432237
],
[
0.4008604865086088,
-4.581801066203022,
-1.368522025238027
],
[
-0.5859658193654625,
2.0383964110708335,
0.10874315258057794
],
[
2.1277144015168727,
2.356263299551498,
1.7759592148722052
],
[
1.446637987945939,
0.4316641874376788,
2.517466222345042
],
[
2.5601133209785676,
-1.6598483412761011,
-3.1641096750636395
],
[
1.0567819584366591,
-0.8959458948035618,
-0.5442212713080723
],
[
1.2595875615354395,
-2.4870500601201404,
-0.0387571966302377
],
[
-0.3444642789833352,
-0.5654992546694274,
-0.7231054574099742
],
[
1.2174354541371886,
0.0306381632089792,
2.2092319464264807
],
[
-0.03848873953269675,
1.2820745379272072,
-1.7324804741960431
],
[
-0.7078943351881526,
-0.24784846235214525,
1.1125983784603652
],
[
-1.6807019378247432,
-0.8700479087710485,
0.05941699214857283
],
[
-0.20833349095876194,
0.19408695794424258,
-0.2771868807585678
]
] |
[] | null | null | null | null | null | null | 4.970112
| 2.513093
| null |
CO_8528185427087533448571515
|
8528185427087533448571515129435468645750436115623208591025151034995635220974666188785988915920552233086768151218696276079724110324179101139025589056196054
|
8271518430980652205860944170446580935843744240789010265780367704490715166059173065254375860782321432340397187837778533416172197352097557293182805829794052
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.1628305912017822,
-2.1251940727233887,
0.5596949458122253
],
[
-1.2589668035507202,
-1.3938279151916504,
-0.2685599625110626
],
[
0.19511565566062927,
-1.3075941801071167,
0.31223297119140625
],
[
0.9641122221946716,
-0.2125668227672577,
-0.47682827711105347
],
[
2.8347275257110596,
-0.4083188474178314,
-0.3439818322658539
],
[
0.40033653378486633,
1.1287522315979004,
0.037206415086984634
],
[
0.5132853388786316,
1.3923567533493042,
1.4666332006454468
],
[
-1.1271519660949707,
1.1516430377960205,
-0.2493903934955597
],
[
-1.6740105152130127,
2.313842535018921,
-0.43436169624328613
],
[
-1.830641269683838,
-0.003007984021678567,
-0.5502318739891052
],
[
-2.929389238357544,
-2.4093165397644043,
-0.1783517599105835
],
[
-2.7631566524505615,
-1.534019947052002,
1.37799870967865
],
[
-1.3655714988708496,
-1.8426014184951782,
-1.2422434091567993
],
[
0.6250312924385071,
-2.2323405742645264,
0.19106067717075348
],
[
0.21895237267017365,
-0.969092845916748,
1.380894660949707
],
[
0.6274388432502747,
-0.2622777223587036,
-1.6153348684310913
],
[
2.8253419399261475,
-1.2335706949234009,
0.8367984890937805
],
[
0.9081891179084778,
1.9064761400222778,
-0.6210525035858154
],
[
1.430895447731018,
1.8054382801055908,
1.5648329257965088
],
[
-2.890571117401123,
0.03693748638033867,
-0.7591416239738464
]
] |
[
false,
false,
false
] |
C6H10FNOS
|
C6FH10NOS
|
A10B6CDEF
|
[
"C",
"F",
"H",
"N",
"O",
"S"
] |
[
0.3,
0.05,
0.5,
0.05,
0.05,
0.05
] |
[
7,
6,
6,
6,
16,
6,
8,
6,
9,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 6
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_020__ix_7643"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/5285/MD_4386819187405291610415285.json
| null |
{"cm5-atomic-charges": [-0.6276909708976746, 0.011374999769032001, -0.1738719940185547, -0.08462099730968475, -0.15806899964809418, 0.0043310001492500305, -0.42802000045776367, 0.040522001683712006, -0.05760199949145317, -0.1458519995212555, 0.26655200123786926, 0.25727900862693787, 0.11730299890041351, 0.10032100230455399, 0.10392899811267853, 0.10228300094604492, 0.13071100413799286, 0.1043500006198883, 0.3313930034637451, 0.10522600263357162, -0.00015100000018719584], "hirshfeld-atomic-charges": [-0.2648110091686249, 0.01946200057864189, -0.07043600082397461, -0.025908999145030975, -0.11006099730730057, 0.038120999932289124, -0.24305500090122223, 0.06776099652051926, -0.07566399872303009, -0.09550599753856659, 0.11334799975156784, 0.13075099885463715, 0.04349299892783165, 0.03328699991106987, 0.043111998587846756, 0.05180399864912033, 0.07699999958276749, 0.044773001223802567, 0.177046999335289, 0.04533100128173828, -0.00015100000018719584], "hirshfeld-atomic-dipoles": [[-0.05279599875211716, 0.19706900417804718, -0.08472900092601776], [0.02395699918270111, -0.036687999963760376, 0.019733000546693802], [-0.03140899911522865, -0.02463199943304062, 0.005545999854803085], [0.028161000460386276, -0.005553999915719032, -0.0004199999966658652], [-0.12152600288391113, -0.036761000752449036, 0.05239399895071983], [-0.0031159999780356884, 0.02230999991297722, 0.08646900206804276], [0.08787299692630768, 0.016586000099778175, -0.0873669981956482], [0.020097000524401665, 0.18522800505161285, 0.03179100155830383], [0.013636999763548374, -0.038832999765872955, 0.005565000232309103], [-0.05988699942827225, -0.08659599721431732, -0.02958899922668934], [-0.12760600447654724, -0.045830000191926956, -0.13141800463199615], [-0.10085699707269669, 0.07717400044202805, 0.12997600436210632], [-0.029201999306678772, -0.06637900322675705, -0.13384699821472168], [0.05302499979734421, -0.1525059938430786, -0.02023099921643734], [0.0006339999963529408, 0.012120000086724758, 0.13670200109481812], [-0.0427200011909008, -0.006331999786198139, -0.1405470073223114], [0.005987999960780144, -0.08059299737215042, 0.10996600240468979], [0.059011999517679214, 0.10085199773311615, -0.09087300300598145], [0.168613001704216, 0.10476899892091751, 0.04209199920296669], [-0.1581290066242218, 0.0050130002200603485, -0.033914998173713684], [-0.26625099778175354, 0.14041799306869507, -0.13270099461078644]], "hash": "4386819187405291610415285726522603703269947401758826981443068183081007552919850656224514718652252647333261889082399289214551933680908062305286379037692607", "id": "MD_4386819187405291610415285"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000896341636458164826895
|
10008963416364581648268954160249076805517286205496343230159844865584737671837703356690330413874191744532199793427690495832556316479836319518271473595704467
| 2025-04-16T17:13:54
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -20,363.819099
|
[
[
1.48374661819313,
-0.7308056983926332,
0.4081817799210721
],
[
0.11378594548202937,
0.6293300115886532,
0.5129916123264475
],
[
0.6805282029216675,
1.6715920919635028,
3.2571511998234435
],
[
0.7949708252871927,
-1.1771858647613904,
-0.5004958459767715
],
[
-0.3321165893174454,
0.27725986738347,
0.029333305541292657
],
[
-1.047547224350586,
1.0755318168928054,
-0.8830761226864178
],
[
-0.8895647350105429,
-0.1947523526746017,
0.8956600305226945
],
[
-0.8101309075567389,
-1.2244418660168703,
0.18407354780374308
],
[
0.10677976168555044,
1.8611327814675431,
1.5231129680372983
],
[
0.4882952699767004,
0.7560544582596095,
0.5351304323804
],
[
-2.9097079007855027,
-1.7618523194629676,
0.5106037839335508
],
[
0.17483638083017303,
-1.063731602941417,
-2.823821903634869
],
[
-0.7399494526233596,
1.049510767301082,
2.9937826131948118
],
[
0.8669058345690054,
-0.36291729982230075,
-5.050395066656882
],
[
0.0825260337978084,
-0.31953592533116437,
-0.3863849833010366
],
[
-0.6552927732507672,
0.6704603062382722,
-0.2915775623572691
],
[
2.372157353567718,
0.8214057698642995,
0.5041747773530959
],
[
-0.6473641449543515,
-1.248647474684462,
1.7272406427499336
],
[
-0.034964898398645215,
1.0761645703825833,
-1.051208821403496
],
[
-0.14217794530964092,
-0.7763186371270094,
-0.6321294034497489
],
[
1.3211587741920656,
-0.05602801787947744,
0.5099563317484801
],
[
-0.10504414354676093,
-0.29207313647184,
-0.1529681054686317
],
[
-0.17183020620314324,
-0.6801520683776399,
-1.8193351660516301
]
] |
[] | null | null | null | null | null | null | 5.137093
| 1.89148
| null |
CO_1156409675794858702565232
|
11564096757948587025652323185271641963583251908350267892177973120909651259482560505531235500754730732536639530173513291596867787229626238721058629253009046
|
2062219699870318136191352354128214952420700791331270655455652997527327102319215772035620541475119344426002193997747757335627005043326751764023296238324793
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4357430934906006,
1.9030905961990356,
-0.14686840772628784
],
[
-2.2424914836883545,
0.2507072389125824,
-0.33544090390205383
],
[
-3.3923184871673584,
-0.5305812358856201,
0.22143276035785675
],
[
-0.9776736497879028,
-0.02984483167529106,
0.4558524787425995
],
[
-0.005525373388081789,
-0.9478089213371277,
0.1961948573589325
],
[
-0.03166287764906883,
-2.002983331680298,
-0.9631829261779785
],
[
1.288606882095337,
-0.881523847579956,
1.0280195474624634
],
[
2.5361783504486084,
-0.46991127729415894,
0.22982750833034515
],
[
2.5553317070007324,
1.1814401149749756,
-0.39083197712898254
],
[
-3.31188702583313,
2.102719783782959,
-0.7965390682220459
],
[
-1.4061570167541504,
2.512336254119873,
-0.46568921208381653
],
[
-2.61761474609375,
2.2173380851745605,
1.0111504793167114
],
[
-2.1061553955078125,
-0.09800033271312714,
-1.4991785287857056
],
[
-3.4820187091827393,
-0.3727620244026184,
1.3503339290618896
],
[
-0.8418188095092773,
0.6426666975021362,
1.3222510814666748
],
[
0.6576173901557922,
-2.857250690460205,
-0.7265653014183044
],
[
-1.129615306854248,
-2.40358304977417,
-1.1720725297927856
],
[
0.3416636288166046,
-1.4620163440704346,
-1.94309401512146
],
[
1.461776852607727,
-1.8548170328140259,
1.6142634153366089
],
[
1.1835992336273193,
-0.08578205108642578,
1.8244786262512207
],
[
3.333017587661743,
-0.6234526634216309,
0.9119621515274048
],
[
2.729146718978882,
-1.1041171550750732,
-0.6328165531158447
],
[
2.6515514850616455,
1.7979750633239746,
0.8969526290893555
]
] |
[
false,
false,
false
] |
C7H14OS
|
C7H14OS
|
A14B7CD
|
[
"C",
"H",
"O",
"S"
] |
[
0.30434782608695654,
0.6086956521739131,
0.043478260869565216,
0.043478260869565216
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_023__ix_1291"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/9903/MD_9369451874103490921779903.json
| null |
{"cm5-atomic-charges": [-0.22855199873447418, 0.016762999817728996, -0.41892901062965393, -0.1392039954662323, -0.03332500159740448, -0.22113899886608124, -0.15742799639701843, -0.190871000289917, -0.14247000217437744, 0.08815599977970123, 0.08242899924516678, 0.07853800058364868, 0.10691200196743011, 0.2901209890842438, 0.08999600261449814, 0.09018400311470032, 0.09565000236034393, 0.08679299801588058, 0.09021099656820297, 0.08690600097179413, 0.10179000347852707, 0.10645099729299545, 0.12093300372362137, -8.499999967170879e-05], "hirshfeld-atomic-charges": [-0.11201799660921097, 0.04686500132083893, -0.27933600544929504, -0.08691000193357468, -0.013764999806880951, -0.09951700270175934, -0.06201900169253349, -0.06959900259971619, -0.09119399636983871, 0.03756900131702423, 0.0463699996471405, 0.03969400003552437, 0.058924999088048935, 0.17923499643802643, 0.03340800106525421, 0.041923001408576965, 0.05395999923348427, 0.04451499879360199, 0.04248499870300293, 0.03411399945616722, 0.04060500115156174, 0.04829400032758713, 0.06631000339984894, -8.499999967170879e-05], "hirshfeld-atomic-dipoles": [[-0.00017899999511428177, -0.007342000026255846, -0.004269999917596579], [-0.06792400032281876, -0.02417900040745735, -0.003246000036597252], [0.10252700001001358, 0.08948200196027756, 0.06758599728345871], [-0.0762849971652031, 0.058152999728918076, 0.017779000103473663], [0.07576099783182144, -0.10243699699640274, -0.02911899983882904], [-0.0016830000095069408, -0.002626999979838729, 0.02144400030374527], [0.006035999860614538, -0.02954299934208393, -0.008565999567508698], [-0.007141000125557184, -0.008340000174939632, -0.0026910000015050173], [-0.012524999678134918, -0.10663200169801712, 0.10396499931812286], [-0.12877699732780457, 0.0182460006326437, -0.09994400292634964], [0.1095379963517189, 0.07595899701118469, -0.03206099942326546], [-0.018580999225378036, 0.042656999081373215, 0.1332869976758957], [0.016269000247120857, -0.03425399959087372, -0.13703499734401703], [-0.0311489999294281, 0.015316000208258629, 0.19296899437904358], [0.012463999912142754, 0.08150400221347809, 0.11725299805402756], [0.09156700223684311, -0.12005700170993805, 0.03230300173163414], [-0.13615700602531433, -0.058667998760938644, -0.02837200090289116], [0.04422599822282791, 0.06467600166797638, -0.12248600274324417], [0.022241000086069107, -0.11868699640035629, 0.07838200032711029], [-0.005493000149726868, 0.08762899786233902, 0.10591000318527222], [0.11834999918937683, -0.03665199875831604, 0.11280299723148346], [0.03937099874019623, -0.09784500300884247, -0.12059199810028076], [0.010072999633848667, 0.052758000791072845, 0.11830899864435196], [0.16253000497817993, -0.16088399291038513, 0.5136060118675232]], "hash": "9369451874103490921779903598483898722450555739232106394215378257518631420237451901190752966532097486906214169144989837500093292791695188880176600795206607", "id": "MD_9369451874103490921779903"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000815261473800305348976
|
10008152614738003053489763696272947330543973474502174966282820439734832117702034700176127574109661571367336664236588690914024160534434887616832642660859942
| 2025-04-16T16:09:58
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -11,680.284657
|
[
[
3.9424698595965095,
-4.860169215211571,
0.892835954990538
],
[
4.721450430441049,
3.310498948630142,
-1.6211006544482922
],
[
-1.3886453500563967,
-0.6603747711205256,
-1.1962763274670807
],
[
0.6684707618026547,
3.7855401009503695,
2.491029250361688
],
[
-1.5534876698044429,
0.0700613881340283,
0.544379256939892
],
[
-0.7156875327472496,
-5.028158880417903,
-1.9422714041495335
],
[
-14.365013419166983,
0.6340859518486918,
-5.281139442916692
],
[
13.154387515762865,
0.317822184172912,
5.884351596265314
],
[
-4.463944697198317,
2.430694248664344,
0.2281917450815882
]
] |
[] | null | null | null | null | null | null | 15.318163
| 6.749513
| null |
CO_6124278983814389170301129
|
6124278983814389170301129029943770714197054487948325927827257876359639824715997829014005179825244487515585921604710900956237599932899281895285058704086753
|
4702968243492515829387519248211488407491530932133019184939188156366683734464859949564912261117451668324267760830615135650030340294844210463016911050954117
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9578632116317749,
1.9801357984542847,
-0.10044166445732117
],
[
0.7413939833641052,
0.62101149559021,
0.14405155181884766
],
[
1.779101014137268,
-0.18393555283546448,
-0.1346127837896347
],
[
1.1351921558380127,
-1.5011337995529175,
-0.2735832929611206
],
[
-0.06011199951171875,
-1.3807591199874878,
0.19482718408107758
],
[
-0.36655741930007935,
-0.056090064346790314,
0.5300317406654358
],
[
-1.7185704708099365,
0.10817324370145798,
0.1885722428560257
],
[
-2.98403263092041,
0.09663747996091843,
-0.35896036028862
],
[
0.17326588928699493,
2.4058163166046143,
-0.09251200407743454
]
] |
[
false,
false,
false
] |
C3HN3O2
|
C3HN3O2
|
A3B3C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.1111111111111111,
0.3333333333333333,
0.2222222222222222
] |
[
8,
6,
7,
8,
7,
6,
6,
7,
1
] | 9
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_009__ix_222"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/1727/MD_3575810642887636432931727.json
| null |
{"cm5-atomic-charges": [-0.39311400055885315, 0.2561039924621582, -0.23427200317382812, 0.1212339997291565, -0.14515100419521332, 0.09731300175189972, 0.145796000957489, -0.2533299922943115, 0.4053939878940582, -2.5999999706982635e-05], "hirshfeld-atomic-charges": [-0.17444799840450287, 0.15218399465084076, -0.12180399894714355, 0.061841998249292374, -0.021960999816656113, 0.01959500089287758, 0.06921699643135071, -0.18284499645233154, 0.1981939971446991, -2.5999999706982635e-05], "hirshfeld-atomic-dipoles": [[-0.11908099800348282, -0.011447000317275524, 0.01372500043362379], [0.009103000164031982, 0.18398700654506683, 0.014387000352144241], [-0.15690399706363678, -0.0629040002822876, 0.05127200111746788], [-0.0180479995906353, 0.06474100053310394, 0.009615999646484852], [0.15893399715423584, 0.10501399636268616, -0.02310200035572052], [-0.056807998567819595, 0.0533749982714653, 0.09367000311613083], [0.16810700297355652, 0.001227000029757619, 0.09081000089645386], [-0.027101999148726463, -0.02203799970448017, -0.022386999800801277], [-0.17865300178527832, 0.13020800054073334, -0.004201999865472317], [-0.2204509973526001, 0.44216400384902954, 0.2237890064716339]], "hash": "3575810642887636432931727333886998462665829595672150681292375647759414852061706413611210728921305839581133009305698427653796625513037489322878847775073431", "id": "MD_3575810642887636432931727"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000811175137172788835711
|
10008111751371727888357111673278728944690555533169678692835793406693961632847849330371772499286885300847413061490918668803593123676653859710417798809509049
| 2025-04-16T16:23:19
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -9,933.506898
|
[
[
-1.088832007356248,
0.6166918199501055,
0.5026844310207164
],
[
-0.7346864073757187,
0.5741998178944971,
1.081203587239899
],
[
0.22941439776159187,
-0.8559191173743402,
-0.9168422696240215
],
[
0.24375824627598092,
-0.35676320952897783,
-0.28957666444666685
],
[
0.12704323096076384,
-1.62013885292458,
-0.17569943499835344
],
[
0.6310493534566637,
0.9052814923504375,
0.6338360233435577
],
[
-0.40053252820553226,
-0.48528811966041413,
-0.6227573632755782
],
[
0.5162396691900675,
0.874413117162079,
0.7169169518956036
],
[
0.2908390289465392,
0.470452827871683,
-0.10781752758709068
],
[
1.198108899974002,
-0.9419331452294903,
0.6760499159471947
],
[
-0.08758076305354072,
-0.12423583084499136,
-1.3641860114969573
],
[
-0.10774834234890206,
0.8433411903864931,
0.03925782025349321
],
[
-0.10075833978853427,
-0.19594871242983586,
0.09868279531416473
],
[
0.15883886573889647,
-0.14637019060519987,
0.2553710011772297
],
[
-0.0692443370807277,
0.29360043228307636,
-0.06808103038296882
],
[
-0.09500221033461993,
-0.09775779121384069,
0.20638972789046597
],
[
-0.26661248730944437,
0.9476533705858942,
0.07294190792323804
],
[
0.17355692276137827,
0.2592479087736015,
-0.597845609012057
],
[
-0.6178511922126156,
-0.960526994774908,
-0.1405283082026699
]
] |
[] | null | null | null | null | null | null | 1.667257
| 0.947693
| null |
CO_9991969955220909664269933
|
9991969955220909664269933391385650919343111912487217610623862765194229717922307058135613414614067357474791564645255827554429498138706409843344617147898078
|
1334572621666299372918212724246907931353606291250747149550772695566137982894156663913970767832015834486980308827262457684388950678996921744029696693317848
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.0389819145202637,
1.4622678756713867,
-0.11624393612146378
],
[
-1.6216202974319458,
0.07025536894798279,
-0.13663195073604584
],
[
-3.078092575073242,
0.018436869606375694,
0.3017275333404541
],
[
-0.8986316323280334,
-1.029059648513794,
-0.32206663489341736
],
[
0.5845785140991211,
-1.0218876600265503,
-0.6275593638420105
],
[
1.3401566743850708,
-0.7606692314147949,
0.6385012269020081
],
[
2.276374340057373,
0.11101973056793213,
0.7913075089454651
],
[
2.5990333557128906,
0.6931458711624146,
-0.4589150846004486
],
[
-0.06912903487682343,
1.4604285955429077,
-0.6005985736846924
],
[
-1.7659881114959717,
2.207502603530884,
-0.6089143753051758
],
[
-0.9128527641296387,
1.7560447454452515,
0.9807363152503967
],
[
-3.3653059005737305,
-1.0473116636276245,
0.4756983816623688
],
[
-3.6950275897979736,
0.4362371861934662,
-0.5098084807395935
],
[
-3.2835192680358887,
0.6463218331336975,
1.1716521978378296
],
[
-1.3484002351760864,
-2.02034854888916,
-0.1891239732503891
],
[
0.8844871520996094,
-0.32253965735435486,
-1.4160783290863037
],
[
0.8832800984382629,
-2.0597996711730957,
-0.9631931185722351
],
[
1.041982889175415,
-1.2702780961990356,
1.5761020183563232
],
[
3.179133415222168,
1.4553768634796143,
-0.2106655091047287
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] |
[
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_019__ix_7304"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/4985/MD_1385097993711463184054985.json
| null |
{"cm5-atomic-charges": [-0.23588700592517853, -0.03690100088715553, -0.24378199875354767, -0.13283400237560272, -0.15313400328159332, 0.0676880031824112, -0.3058150112628937, -0.31983500719070435, 0.0942080020904541, 0.08838199824094772, 0.09398999810218811, 0.09177599847316742, 0.09006299823522568, 0.09425000101327896, 0.09711600095033646, 0.11204300075769424, 0.10144200176000595, 0.12974900007247925, 0.36741799116134644, -6.399999983841553e-05], "hirshfeld-atomic-charges": [-0.10244599729776382, -0.011915000155568123, -0.10273600369691849, -0.07571300119161606, -0.06128200143575668, 0.034070998430252075, -0.14507700502872467, -0.17894400656223297, 0.03612999990582466, 0.04313899949193001, 0.04687900096178055, 0.04241500049829483, 0.039204999804496765, 0.042532000690698624, 0.04197100177407265, 0.046539001166820526, 0.04932200163602829, 0.06439200043678284, 0.1914529949426651, -6.399999983841553e-05], "hirshfeld-atomic-dipoles": [[-0.004854999948292971, -0.001601999974809587, -0.009399999864399433], [-0.06941600143909454, 0.09973199665546417, -0.006998000200837851], [0.0041069998405873775, 0.003234999952837825, 0.010486000217497349], [0.07449299842119217, -0.09593699872493744, -0.022659000009298325], [-0.006002999842166901, 0.00507699977606535, -0.0016670000040903687], [-0.046838998794555664, -0.07232499867677689, -0.0025369999930262566], [-0.040720999240875244, 0.0247809998691082, -0.2093449980020523], [0.0190420001745224, 0.03321100026369095, 0.1215749979019165], [0.11052700132131577, 0.007836000062525272, -0.07141599804162979], [-0.09181799739599228, 0.0919170007109642, -0.06361900269985199], [0.013218999840319157, 0.03756000101566315, 0.1434289962053299], [-0.03818399831652641, -0.1415719985961914, 0.022463999688625336], [-0.0838479995727539, 0.05891900137066841, -0.10980600118637085], [-0.034262001514434814, 0.08915600180625916, 0.1205340027809143], [-0.05461199954152107, -0.14309699833393097, 0.01737000048160553], [0.01842699944972992, 0.07373300194740295, -0.12823399901390076], [0.03747100010514259, -0.13918200135231018, -0.04288899898529053], [-0.03701600059866905, -0.07461100071668625, 0.13548900187015533], [0.13004900515079498, 0.17174099385738373, 0.03897999972105026], [-0.10023999959230423, 0.028572000563144684, -0.05824200063943863]], "hash": "1385097993711463184054985877781340514931653760412417083680327776403266154086821599661830600516527861197302452612004411672950049189209563965342322839600236", "id": "MD_1385097993711463184054985"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000962268488393063396243
|
10009622684883930633962431002263808108720584430912736274681579305634382955792379610406137465884545154720539216958576784017723395651018108183514573330400613
| 2025-04-16T16:26:36
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -13,617.34812
|
[
[
-0.2680966500527697,
1.577217344855484,
-0.862223438470587
],
[
1.6733620176173831,
1.1149091147307089,
3.8773678175899233
],
[
-0.5062666044338889,
0.20853078292920094,
-0.4015730184342173
],
[
-1.5895649584936398,
-1.513527594040757,
1.9074831403523607
],
[
2.452125757363775,
2.184778385974846,
-1.6913424754026845
],
[
-2.2738013888119046,
0.8018519941459483,
-0.2268555069665804
],
[
-0.326720672932873,
-2.9387310321778943,
-0.5194841780927547
],
[
-1.4509938702682321,
0.49321973838104466,
-2.250747752374021
],
[
-2.6919498725020543,
-1.286913753898853,
1.879752074961364
],
[
0.6688802471794502,
-1.4790426302181783,
0.8227750800437161
],
[
2.1955360062635676,
1.7749329418298294,
-2.102976395968744
],
[
0.46392067699839756,
-0.42872029219630786,
0.05381581355275182
],
[
-0.6138278045148775,
-1.9112770256629061,
-1.415713757715468
],
[
-0.4114140990436975,
0.18383734230464527,
2.350814037040044
],
[
0.41844838775927945,
-1.0987654870054484,
-0.6749591207009988
],
[
1.2797239631241044,
0.562117794474736,
-1.101662853273444
],
[
0.9132264919523001,
0.5406163402597738,
-0.0009826660880535305
],
[
-0.0656804039881361,
1.232320366693822,
-0.8166471939761394
],
[
-0.6686969189695394,
0.033072187953913694,
1.0017214568322537
],
[
0.38347585807680656,
-1.5035019687776177,
0.03331709229294127
],
[
0.7514836201899481,
1.5682240748534626,
0.45866584274605815
],
[
-1.0069096907893695,
-1.0147996463116185,
1.0342653819136811
],
[
0.6737397878987251,
0.8996509797204761,
-1.3548093589735741
]
] |
[] | null | null | null | null | null | null | 4.367739
| 2.161756
| null |
CO_1028506871665930398751223
|
10285068716659303987512235756807230624146239944571432905036950435397358410919873741993680801571037738641018446857436597757924004168875458794586807960035648
|
8022038311645593504951555627120938359053121693149082757902948953144570242472601435430881549940909674049015752911065265029667836458993236649510573845626224
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9065830111503601,
1.92689049243927,
-1.0148240327835083
],
[
0.6025383472442627,
0.5920292735099792,
-0.3263993263244629
],
[
0.6532713770866394,
0.7121285796165466,
1.3335955142974854
],
[
2.101395606994629,
0.08205065131187439,
1.2332154512405396
],
[
1.8058041334152222,
-0.3734024465084076,
-0.1804647445678711
],
[
1.3124326467514038,
-1.7140017747879028,
-0.408047616481781
],
[
0.018504736945033073,
-1.6437219381332397,
-0.7571346163749695
],
[
-0.5189929604530334,
-0.24694940447807312,
-0.803697407245636
],
[
-1.8182464838027954,
-0.12582901120185852,
-0.00630764476954937
],
[
-2.5442848205566406,
1.0499266386032104,
0.0006363370339386165
],
[
-2.3246450424194336,
-1.026283621788025,
0.7156150937080383
],
[
-0.05760106071829796,
2.4829232692718506,
-1.1528761386871338
],
[
1.5144232511520386,
2.696080446243286,
-0.3596511781215668
],
[
1.3224729299545288,
1.8039230108261108,
-2.11631441116333
],
[
0.54179847240448,
1.757519006729126,
1.7701942920684814
],
[
-0.13544030487537384,
0.08643621951341629,
1.8945592641830444
],
[
2.835331439971924,
0.8483331799507141,
1.323187232017517
],
[
2.3011066913604736,
-0.7721271514892578,
1.9691777229309082
],
[
2.6308939456939697,
-0.1874423772096634,
-0.9538614749908447
],
[
1.996699571609497,
-2.5081939697265625,
-0.3382508456707001
],
[
-0.601148247718811,
-2.5639350414276123,
-1.039345145225525
],
[
-0.5918568968772888,
0.15086084604263306,
-1.879272699356079
],
[
-3.184983968734741,
0.7613126635551453,
0.7328281402587891
]
] |
[
false,
false,
false
] |
C9H12O2
|
C9H12O2
|
A12B9C2
|
[
"C",
"H",
"O"
] |
[
0.391304347826087,
0.5217391304347826,
0.08695652173913043
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23
| 3
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_023__ix_6044"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/7596/MD_7171845035297141074287596.json
| null |
{"cm5-atomic-charges": [-0.2251809984445572, -0.01280600018799305, -0.1612740010023117, -0.17113499343395233, -0.09213300049304962, -0.11190900206565857, -0.09957599639892578, -0.06554599851369858, 0.27793198823928833, -0.3869059979915619, -0.3563989996910095, 0.08414500206708908, 0.09185600280761719, 0.08468300104141235, 0.08262500166893005, 0.0908999964594841, 0.09714499861001968, 0.08727200329303741, 0.08649999648332596, 0.12117300182580948, 0.10740300267934799, 0.11354299634695053, 0.3576819896697998, -7.999999979801942e-06], "hirshfeld-atomic-charges": [-0.10145100206136703, 0.007753000129014254, -0.07098100334405899, -0.0708559975028038, -0.03881800174713135, -0.05046899989247322, -0.051530998200178146, -0.022120999172329903, 0.23513400554656982, -0.21182799339294434, -0.3042370080947876, 0.03437799960374832, 0.04948500171303749, 0.04315900057554245, 0.03469200059771538, 0.03984000161290169, 0.03886500000953674, 0.03921499848365784, 0.03380199894309044, 0.06117299944162369, 0.057992998510599136, 0.05710799992084503, 0.18968699872493744, -7.999999979801942e-06], "hirshfeld-atomic-dipoles": [[0.01569500006735325, -0.01815599948167801, 0.009498000144958496], [-0.0168210007250309, 0.025258999317884445, -0.03620700165629387], [0.01207599975168705, 0.0008350000134669244, 0.015623999759554863], [0.036251001060009, -9.600000339560211e-05, 0.015402999706566334], [0.0377889983355999, -0.021347999572753906, 0.0020989999175071716], [0.14058099687099457, -0.06762400269508362, 0.035408999770879745], [-0.11548899859189987, -0.00040600000647827983, -0.038228001445531845], [-0.04537399858236313, -0.004652999807149172, 0.0011230000527575612], [-0.01218399964272976, 0.06241599842905998, -0.041464999318122864], [-0.027595000341534615, -0.08357600122690201, 0.06813199818134308], [0.009368999861180782, 0.05045200139284134, -0.028020000085234642], [-0.11940400302410126, 0.08140400052070618, -0.01972999982535839], [0.06478100270032883, 0.10687799751758575, 0.08152200281620026], [0.04049199819564819, -0.013048999942839146, -0.13740399479866028], [-0.017172999680042267, 0.13200999796390533, 0.06654100120067596], [-0.08489599823951721, -0.06433200091123581, 0.09048400074243546], [0.11039499938488007, 0.11354699730873108, 0.01737299934029579], [0.02574799954891205, -0.10711800307035446, 0.0921970009803772], [0.09776599705219269, 0.009518999606370926, -0.0892610028386116], [0.11818200349807739, -0.12140200287103653, 0.011481000110507011], [-0.07661200314760208, -0.1331689953804016, -0.04402599856257439], [0.0036639999598264694, 0.04984600096940994, -0.13511799275875092], [-0.1421789973974228, -0.0007789999945089221, 0.135685995221138], [0.055063001811504364, -0.0035429999697953463, 0.0731159970164299]], "hash": "7171845035297141074287596137751979893600102185037421936533578771712288070535181580212087539503494152980352962699394336736015896220317130200037051730645211", "id": "MD_7171845035297141074287596"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000916797793483230899737
|
10009167977934832308997379082995333080284549782049145627767238525097872678947322143061650554672661745075105704797465501761340952430248168526445590791228006
| 2025-04-16T16:33:06
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -17,094.666882
|
[
[
-1.115905889012187,
3.5709492867064307,
1.7535079208303899
],
[
0.6045830854530363,
0.4894426805423517,
-0.3590444723810016
],
[
1.3969613650015127,
-1.7278456207741235,
-1.9291336089264983
],
[
1.1136021472933963,
1.7446305170954006,
1.074365956930304
],
[
1.3013813248794828,
-4.416091827543637,
-1.1240408565794202
],
[
-0.7298847491048038,
-1.557309330580576,
-3.3348288373006922
],
[
-0.9531970088581594,
1.0928157592618517,
0.32305479298426554
],
[
2.3255345112832653,
-0.8815366117525415,
0.5441645039331483
],
[
-0.2824593027601024,
5.844085280787977,
0.7041659350993944
],
[
-0.2060591719731351,
-4.992450174184463,
0.7438700508243604
],
[
0.25149183809140785,
0.5917437751147578,
0.4763060003927526
],
[
-2.3383004802005485,
0.9464205048469199,
-2.3694600922963294
],
[
3.174239610378202,
-1.4084229007392919,
3.7236810979769412
],
[
2.855322930942693,
-3.260451817194024,
-0.29666467942780184
],
[
-0.2586908282220036,
-1.6774178438150777,
1.0818863162936725
],
[
-2.0792940608535764,
-0.6785419023360456,
-2.6940636462554743
],
[
-1.3814550524300862,
2.503028048754998,
-0.8379853406178827
],
[
0.7160179999655572,
-0.9050338446773316,
1.5450644050688456
],
[
0.5934804006210265,
-0.7674042839131634,
1.810653407019504
],
[
-2.50896429424705,
1.9763691333788806,
1.7840353876582673
],
[
2.01676925766854,
1.0895941093646027,
-1.3643285381561414
],
[
-1.951150024328271,
-0.19130381067570326,
0.48168222559414825
],
[
1.1105947942364853,
0.4464287734335358,
1.3687731195017532
],
[
0.7491348700524677,
0.7964751100375224,
0.5609140220154102
],
[
0.29956901490477267,
-1.0840554382376433,
-0.12310412000646753
],
[
-0.9534477990109487,
1.2794952716994106,
-0.7720471962749159
],
[
-0.815556804211193,
1.4041664626934283,
-1.64848533748194
],
[
-2.9343177742588034,
-0.22777934530831223,
-1.1229386571730833
]
] |
[] | null | null | null | null | null | null | 5.893129
| 2.844014
| null |
CO_1789704561291338899669591
|
1789704561291338899669591678905160942128218103251238466590833909194818561953497907638268417111573715792771016968352751169292352088753962480807459765827808
|
4426893875883474658892215813324920448084610288300448445769166947650811770274169935269149332624502837480814385324652632273671722867186915679682254810430737
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.2555673122406006,
-0.36490151286125183,
-0.6164843440055847
],
[
2.3105692863464355,
-1.6667827367782593,
-0.6234453320503235
],
[
1.224717378616333,
-1.5398846864700317,
0.35182976722717285
],
[
0.016289085149765015,
-0.9758294820785522,
-0.11601722240447998
],
[
-1.091825008392334,
-1.7746580839157104,
0.500015914440155
],
[
-2.507518768310547,
-1.5279840230941772,
0.06425989419221878
],
[
-2.9637796878814697,
-0.1170874685049057,
0.1932058334350586
],
[
-2.1532132625579834,
0.8424597382545471,
-0.55152827501297
],
[
-0.8431611657142639,
1.29616117477417,
-0.421800434589386
],
[
-0.640283465385437,
2.566523551940918,
-0.7421278953552246
],
[
0.15511350333690643,
0.46794751286506653,
0.28873106837272644
],
[
1.2061755657196045,
0.844590425491333,
1.026612639427185
],
[
1.5481599569320679,
2.142652988433838,
0.9108368754386902
],
[
2.43333101272583,
0.6156709790229797,
-0.5199681520462036
],
[
3.7625412940979004,
0.020413728430867195,
-1.5703941583633423
],
[
4.012061595916748,
-0.218250572681427,
0.35459280014038086
],
[
2.883666515350342,
-2.695553779602051,
-0.36854979395866394
],
[
1.8479821681976318,
-1.604424238204956,
-1.68559992313385
],
[
-0.16130569577217102,
-0.9180887937545776,
-1.2772490978240967
],
[
-0.5765427947044373,
-2.8239924907684326,
0.0006752761546522379
],
[
-1.2844148874282837,
-2.002666473388672,
1.61843740940094
],
[
-2.928997278213501,
-2.231452703475952,
0.7402870059013367
],
[
-2.8315207958221436,
-1.8968793153762817,
-0.9881897568702698
],
[
-3.1061177253723145,
0.0675412267446518,
1.2559148073196411
],
[
-3.9765846729278564,
0.15361550450325012,
-0.17619968950748444
],
[
-2.658704996109009,
1.5230733156204224,
-1.036455512046814
],
[
1.154627799987793,
2.6530606746673584,
0.18139788508415222
],
[
2.5591232776641846,
2.315708637237549,
1.281444787979126
]
] |
[
false,
false,
false
] |
C8H15N3O2
|
C8H15N3O2
|
A15B8C3D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.2857142857142857,
0.5357142857142857,
0.10714285714285714,
0.07142857142857142
] |
[
6,
6,
8,
6,
6,
6,
6,
7,
6,
8,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_028__ix_3338"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/9933/MD_6915620296895262453859933.json
| null |
{"cm5-atomic-charges": [-0.23604600131511688, -0.039329998195171356, -0.26260998845100403, 0.022014999762177467, -0.1441269963979721, -0.1773270070552826, -0.04520399868488312, -0.5056939721107483, 0.2595190107822418, -0.3813279867172241, 0.08340399712324142, -0.22416800260543823, -0.5045170187950134, 0.09494400024414062, 0.07731399685144424, 0.07357600331306458, 0.10192900151014328, 0.08992599695920944, 0.10475800186395645, 0.0876619964838028, 0.10410299897193909, 0.10204699635505676, 0.08434399962425232, 0.10300800204277039, 0.12040500342845917, 0.3465079963207245, 0.3390749990940094, 0.3257650136947632, -4.8999998398358e-05], "hirshfeld-atomic-charges": [-0.12962600588798523, 0.02376599982380867, -0.1788100004196167, 0.04238099977374077, -0.06413599848747253, -0.0760829970240593, 0.004207999911159277, -0.1380620002746582, 0.1707870066165924, -0.33772000670433044, 0.000893999997060746, -0.08482500165700912, -0.1331309974193573, 0.03296000137925148, 0.033341001719236374, 0.03639800101518631, 0.054792001843452454, 0.035092998296022415, 0.04467099905014038, 0.04134500026702881, 0.05428899824619293, 0.04067699983716011, 0.03592799976468086, 0.039441000670194626, 0.05550700053572655, 0.13018299639225006, 0.10630399733781815, 0.15937599539756775, -4.8999998398358e-05], "hirshfeld-atomic-dipoles": [[0.013100000098347664, -0.06493400037288666, -0.019802000373601913], [-0.030401000753045082, -0.002638000063598156, 0.06343100219964981], [-0.010332999750971794, 0.06103299930691719, -0.09825500100851059], [0.05761900171637535, -0.03614800050854683, 0.0014550000196322799], [-0.021042000502347946, 0.04963799938559532, 0.030277999117970467], [-0.010587000288069248, 0.027340000495314598, 0.00889500044286251], [0.024387000128626823, 0.02728099934756756, -0.01940000057220459], [-0.033236999064683914, -0.0007009999826550484, 0.04296400025486946], [-0.01179600041359663, -0.03602299839258194, -0.03751400113105774], [0.008394000120460987, -0.07592599838972092, 0.05263900011777878], [-0.017169000580906868, 0.03101000003516674, -0.010108999907970428], [-0.03754299879074097, 0.1307539939880371, -0.046546999365091324], [0.0382159985601902, -0.015018999576568604, -0.08604200184345245], [-0.06571000069379807, 0.08688999712467194, -0.011458000168204308], [0.06109200045466423, 0.06676600128412247, -0.12643299996852875], [0.08910500258207321, 0.017921000719070435, 0.11080200225114822], [0.07447899878025055, -0.12630200386047363, 0.03282200172543526], [-0.03956799954175949, 0.012481000274419785, -0.128602996468544], [-0.023228000849485397, 0.008967000059783459, -0.1248679980635643], [0.05115799978375435, -0.09384199976921082, -0.06075099855661392], [-0.05329100042581558, -0.04018000140786171, 0.14353099465370178], [-0.053238000720739365, -0.10956499725580215, 0.1043820008635521], [-0.054042998701334, -0.045166000723838806, -0.11986199766397476], [-0.03802400082349777, 0.013988000340759754, 0.14174699783325195], [-0.13604100048542023, 0.05244399979710579, -0.04629199951887131], [-0.13340599834918976, 0.13205599784851074, -0.10425599664449692], [-0.0007249999907799065, 0.10661300271749496, -0.10704199969768524], [0.19262300431728363, 0.042656999081373215, 0.06795100122690201], [-0.1592089980840683, 0.22139699757099152, -0.34633898735046387]], "hash": "6915620296895262453859933902643049129788961720625374163132852347764652790740448865769494289325928846436399088182834072789440932497725798391561402962029943", "id": "MD_6915620296895262453859933"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000952543415259245055427
|
10009525434152592450554278965540155544843007426748797680093907433620743893423456633692969390319798718704569361354996573761599594179960693101286331344389164
| 2025-04-16T21:57:13
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -13,541.52814
|
[
[
3.7839562911899898,
2.81084772009599,
1.2952969773610665
],
[
0.5685516161450281,
-1.7079991382788207,
2.114588973471946
],
[
-5.536793343293153,
-0.5122702104985071,
0.9766720416845417
],
[
0.44930312864062494,
8.760454022058312,
0.36480577805649106
],
[
-0.28828976833120235,
-1.7813606305962235,
-1.101863161010676
],
[
1.2781514054683973,
-0.005923487879849927,
1.4201955419657173
],
[
0.6059943122566156,
-1.043762665108778,
-0.07261918286253732
],
[
0.43529329530547617,
1.8020036810060849,
-0.17857481657985522
],
[
-3.3446493904219188,
0.9240790962237073,
0.02531278630661217
],
[
4.40008342781507,
-1.247255558925388,
1.3187662320796438
],
[
-1.568228940628456,
0.8585019315630696,
-0.15959773656854448
],
[
0.5515641819396472,
0.9367527167864264,
-3.075007197901687
],
[
-4.34526155192597,
-2.8096586463319566,
0.3075743044999139
],
[
-0.9756942236514758,
-1.014500908001081,
-0.2961319277511714
],
[
-0.7042839301429864,
-0.5254578292300692,
0.629159658778725
],
[
1.687466480139124,
-2.1080078100526323,
-1.7582818543208731
],
[
2.24384342039889,
0.05527016075295306,
-0.843853211834245
],
[
-0.5690270935951728,
-0.5000054670907094,
0.7462509860360164
],
[
-0.07820663211667749,
-0.7684519967766044,
-3.0420247448489715
],
[
1.0108798590731165,
-3.6716290645028824,
0.4665999957244978
],
[
-0.7358089822148407,
-0.6575700573180306,
0.9748001374964229
],
[
0.4526133255057242,
1.0869768292696693,
0.17329330926407496
],
[
-0.5076826970124617,
1.8262025992330604,
-0.9613884396893796
],
[
2.618829438787454,
-0.9084670544164849,
0.6018370650614004
],
[
-1.4326036736803545,
0.20123219646670723,
0.07418879444354126
]
] |
[] | null | null | null | null | null | null | 8.779551
| 2.912903
| null |
CO_1169896776830948814440302
|
11698967768309488144403024003069757772045606014474758662465906198361650361735167297842164313049765871694592333044854124980681958923077296859605148037917482
|
4523886586707967878039418782682378696423582315324221065295076181479893874472769659367372439326944837820793027224634044236225622117704324891088783176064232
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.4159564971923828,
-0.5258212685585022,
1.8097202777862549
],
[
-1.2026739120483398,
-1.0831292867660522,
0.44177109003067017
],
[
-1.7162359952926636,
-0.2197258025407791,
-0.6314264535903931
],
[
-0.8820596933364868,
0.8658092021942139,
-0.7583381533622742
],
[
-1.3190637826919556,
2.1468100547790527,
-0.4158990979194641
],
[
0.4183332324028015,
0.7192082405090332,
-1.1629363298416138
],
[
1.0412503480911255,
0.1629755198955536,
0.04189632087945938
],
[
1.5638736486434937,
1.1380081176757812,
1.1238075494766235
],
[
2.612400531768799,
0.252302885055542,
0.22231100499629974
],
[
0.2392248958349228,
-1.2652771472930908,
0.13369931280612946
],
[
0.5561692714691162,
-2.0186150074005127,
-1.1141852140426636
],
[
-1.4598963260650635,
-1.1425079107284546,
2.718095064163208
],
[
-0.4181557595729828,
0.19673587381839752,
1.9101853370666504
],
[
-1.580481767654419,
-2.076525926589966,
0.4442462623119354
],
[
-1.7708443403244019,
-0.6574808955192566,
-1.646640419960022
],
[
-2.7057900428771973,
0.31737154722213745,
-0.17795754969120026
],
[
-2.4086341857910156,
2.277609348297119,
-0.030760589987039566
],
[
-0.6882017850875854,
3.0094308853149414,
-0.7290199398994446
],
[
1.5346883535385132,
1.1276040077209473,
2.3290205001831055
],
[
1.3530489206314087,
2.3417060375213623,
0.8204700350761414
],
[
3.2288951873779297,
0.7729327082633972,
-0.5624220967292786
],
[
2.9138286113739014,
-0.75112384557724,
0.5914745330810547
],
[
0.677226722240448,
-2.0086042881011963,
0.9310493469238281
],
[
1.5259844064712524,
-1.9156380891799927,
-1.1736010313034058
],
[
0.44988080859184265,
-1.420763611793518,
-1.9363237619400024
]
] |
[
false,
false,
false
] |
C8H14N2O
|
C8H14N2O
|
A14B8C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.32,
0.56,
0.08,
0.04
] |
[
7,
6,
6,
6,
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_025__ix_4411"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/1868/MD_1283527527041689771801868.json
| null |
{"cm5-atomic-charges": [-0.614870011806488, -0.00520800007507205, -0.1526709944009781, 0.06065899878740311, -0.22457000613212585, -0.23912200331687927, 0.0690850019454956, -0.15867400169372559, -0.1850920021533966, 0.019223999232053757, -0.7313929796218872, 0.2791759967803955, 0.21972599625587463, 0.12098100036382675, 0.12200599908828735, 0.11186499893665314, 0.09672500193119049, 0.09529600292444229, 0.10086099803447723, 0.09993600100278854, 0.11372800171375275, 0.10656200349330902, 0.09894199669361115, 0.3057050108909607, 0.2910909950733185, -3.300000025774352e-05], "hirshfeld-atomic-charges": [-0.2771109938621521, 0.007356000132858753, -0.07327599823474884, 0.05311800166964531, -0.1385670006275177, -0.16755899786949158, 0.06110899895429611, -0.08646400272846222, -0.09345600008964539, 0.01880599930882454, -0.26969900727272034, 0.12873999774456024, 0.10227899998426437, 0.0445920005440712, 0.06094300001859665, 0.060419000685214996, 0.051885999739170074, 0.04321499913930893, 0.06131599843502045, 0.061778001487255096, 0.06425400078296661, 0.05368199944496155, 0.03680000081658363, 0.09650900214910507, 0.09929700195789337, -3.300000025774352e-05], "hirshfeld-atomic-dipoles": [[0.14048099517822266, -0.16474799811840057, -0.03441699966788292], [-0.04351399838924408, 0.007397000212222338, 0.02275099977850914], [-0.020702000707387924, -0.05581900104880333, -0.02978000044822693], [0.13351799547672272, -0.11075100302696228, -0.08292999863624573], [-0.04188400134444237, 0.09928499907255173, 0.022095000371336937], [-0.05294400081038475, -0.034731000661849976, 0.0770070031285286], [-0.06312300264835358, 0.01140000019222498, -0.08256799727678299], [0.004501999821513891, -0.0014009999576956034, 0.03527799993753433], [0.06109900027513504, -0.013737999834120274, -0.01974100060760975], [-0.008572000078856945, -0.005138999782502651, -0.05074299871921539], [0.06751299649477005, 0.20583400130271912, 0.018126999959349632], [-0.01846900023519993, -0.10676500201225281, 0.17497700452804565], [0.09554199874401093, 0.06323400139808655, 0.031065000221133232], [-0.05799499899148941, -0.1429619938135147, 0.0078959995880723], [-0.004763000179082155, -0.051346998661756516, -0.14798900485038757], [-0.10676400363445282, 0.05981399863958359, 0.04783700034022331], [-0.14753200113773346, 0.02390200085937977, 0.050923001021146774], [0.08382099866867065, 0.1290069967508316, -0.053112998604774475], [-0.0005579999997280538, 0.01711999997496605, 0.16057200729846954], [-0.01909700036048889, 0.14603100717067719, -0.019971000030636787], [0.09978699684143066, 0.0760750025510788, -0.12227500230073929], [0.047770000994205475, -0.15148299932479858, 0.04439900070428848], [0.04402400180697441, -0.10002700239419937, 0.07825899869203568], [0.18601299822330475, 0.01400499977171421, -0.039494000375270844], [0.010370999574661255, 0.06863000243902206, -0.16549499332904816], [0.3885270059108734, -0.017178000882267952, -0.07733199745416641]], "hash": "12835275270416897718018681413298320692088492158684281455111599943320568744571731971336563239584141393063379674925453206843632532333785303921409200169855700", "id": "MD_1283527527041689771801868"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000920511194878161157394
|
10009205111948781611573949214129373686401137191619144084616828734696681589851317605623026926115824239718300936679282112096347577943032279811090449066213060
| 2025-04-16T21:37:22
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -14,022.685182
|
[
[
0.49505443966452567,
-1.6492247325403249,
0.19282107082601557
],
[
0.28012403487416654,
-0.7482241084810308,
0.681683773797464
],
[
0.30969661870215054,
0.18361954818853063,
0.2539678333134834
],
[
-0.5596755809092558,
-2.118244995157676,
0.15294985881240614
],
[
1.6248735561041783,
1.5435091817365527,
-0.12817615824303605
],
[
1.0973946562713461,
1.2356580855987283,
-0.932232006336229
],
[
-0.6841892931230158,
1.8044688042621595,
0.6991633608693735
],
[
-0.3965132713480229,
-0.5033714176276091,
0.3335769046947871
],
[
-0.8496601088077204,
-0.28150596565747255,
-0.766509234740143
],
[
-1.4486345776182659,
0.25934170165511655,
-1.982171367317987
],
[
0.7683062262674246,
1.6378663917805323,
1.3968934468922285
],
[
-0.39940762184922585,
-1.4651532754992744,
0.18279378562401122
],
[
-0.6808471646095217,
0.06185134317920025,
0.52539847691218
],
[
0.6351384798019701,
1.4629381314334902,
0.11423477521131126
],
[
0.1681727019765949,
-0.29786867997033045,
-0.24528883662236914
],
[
-0.4927556144058848,
-0.3502941870177172,
0.1377602777819619
],
[
0.05369831268943258,
0.29865566839037055,
0.08930939931206613
],
[
0.439892060896194,
-0.8669171880439902,
-0.899042656475978
],
[
-0.3659398837686445,
-0.9007783189642792,
0.22300378989283112
],
[
0.005272027607663072,
0.6936741077696917,
-0.030136525882600053
]
] |
[] | null | null | null | null | null | null | 2.468766
| 1.331694
| null |
CO_1102290571695480113671891
|
11022905716954801136718916445120563852983712304262682948625408359349213192834895631360464081358694747322257529036675306360233756287424671442433150933518617
|
5645644139302686472271740678353146174329970326946580490310476501170340615875386790221153209013950142227549115709661318249091959396560207526703725716226567
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.9452638626098633,
-0.3471758961677551,
0.10008537769317627
],
[
2.554021120071411,
-1.4087213277816772,
-0.18219271302223206
],
[
1.5193930864334106,
0.6045975089073181,
0.052136942744255066
],
[
0.15038488805294037,
0.3695873022079468,
-0.010316944681107998
],
[
-0.7693110108375549,
1.40061616897583,
-0.11840137094259262
],
[
-0.32649633288383484,
-0.9761953949928284,
0.036329664289951324
],
[
-2.1110332012176514,
1.1117647886276245,
-0.11279117316007614
],
[
-1.677301049232483,
-1.2086937427520752,
0.013636705465614796
],
[
-2.5885255336761475,
-0.15079393982887268,
0.06633791327476501
],
[
2.6287405490875244,
-0.22150081396102905,
0.051006514579057693
],
[
3.9119088649749756,
0.5239903330802917,
0.12453215569257736
],
[
-0.4294278025627136,
2.4830243587493896,
-0.21896234154701233
],
[
0.44556090235710144,
-1.739879846572876,
-0.1381503939628601
],
[
1.7108300924301147,
1.5479838848114014,
-0.14437343180179596
],
[
-2.8140928745269775,
1.9581247568130493,
-0.08654732257127762
],
[
-1.9935307502746582,
-2.233055353164673,
-0.05901073291897774
],
[
4.721386432647705,
-0.21127836406230927,
0.11942258477210999
],
[
3.884570598602295,
1.1316821575164795,
1.0885000228881836
],
[
4.081562519073486,
1.3094902038574219,
-0.657520055770874
],
[
-4.4228715896606445,
0.47625571489334106,
0.08654098957777023
]
] |
[
false,
false,
false
] |
C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.45,
0.05,
0.1
] |
[
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_020__ix_8967"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/7115/MD_1196720668441793076527115.json
| null |
{"cm5-atomic-charges": [-0.43042799830436707, -0.3374199867248535, -0.4877670109272003, 0.09299799799919128, -0.1137010008096695, -0.1028830036520958, -0.13193300366401672, -0.10793399810791016, 0.08000800013542175, 0.2875809967517853, -0.2247910052537918, 0.10415899753570557, 0.1172889992594719, 0.3376519978046417, 0.10633199661970139, 0.11819899827241898, 0.11630400270223618, 0.10094500333070755, 0.10782100260257721, 0.36754998564720154, -1.8000000636675395e-05], "hirshfeld-atomic-charges": [-0.22605599462985992, -0.28626400232315063, -0.12549899518489838, 0.03913300111889839, -0.07098399847745895, -0.05744900181889534, -0.08237600326538086, -0.056749001145362854, 0.06857500225305557, 0.20061999559402466, -0.09679000079631805, 0.05243099853396416, 0.04969799891114235, 0.1262120008468628, 0.04887000098824501, 0.05861299857497215, 0.06057000160217285, 0.05084900185465813, 0.0574910007417202, 0.18908999860286713, -1.8000000636675395e-05], "hirshfeld-atomic-dipoles": [[0.04863499850034714, 0.133092001080513, -0.010153000243008137], [-0.03777499869465828, 0.05270399898290634, -0.0009399999980814755], [-0.012137999758124352, -6.0999998822808266e-05, -0.029990000650286674], [0.10426999628543854, 0.010545000433921814, 0.0032689999788999557], [0.030706999823451042, 0.0663679987192154, -0.0074640000239014626], [0.05326699838042259, -0.04355499893426895, 0.014627000316977501], [-0.04585599899291992, 0.04771700128912926, -0.01597299985587597], [-0.05323699861764908, -0.06292299926280975, -0.003986000083386898], [-0.145006000995636, -0.05197099968791008, 0.03324899822473526], [-0.015584000386297703, 0.008212000131607056, 0.053293000906705856], [-0.006527999881654978, -0.008748999796807766, -0.0198340006172657], [0.03946699947118759, 0.14542700350284576, -0.014444000087678432], [0.0582519993185997, -0.11662500351667404, -0.029904000461101532], [0.036462001502513885, 0.19126400351524353, -0.04550600051879883], [-0.09669400006532669, 0.12146700173616409, 0.006574000231921673], [-0.040904998779296875, -0.16204500198364258, -0.014763999730348587], [0.1278890073299408, -0.11094100028276443, -0.0028409999795258045], [-0.00774999987334013, 0.08212800323963165, 0.12426699697971344], [0.029027000069618225, 0.11330299824476242, -0.10696200281381607], [-0.12917299568653107, 0.16907000541687012, -0.001449999981559813], [-0.06267199665307999, 0.5844280123710632, -0.0689300000667572]], "hash": "11967206684417930765271155460911934237130755122180962107396498898423167376321892347225174292735579630785058199277212922744025283941209011852706913838976292", "id": "MD_1196720668441793076527115"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000920288120858804211929
|
10009202881208588042119297754554726568684518921028929921074586024434923423608712605070058077536680438248470415649594983349586325449766418109324437714676538
| 2025-04-16T16:41:55
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -20,552.093207
|
[
[
1.0762572228480842,
0.6705644642342264,
0.028066081602071347
],
[
-0.1752592977733568,
-0.8091760498994236,
0.6009784078305188
],
[
1.5001211674899566,
0.4578937557619356,
-0.3698362544649902
],
[
0.7206199080359583,
-0.9686634828968267,
-0.7057191817105961
],
[
0.18375657550826904,
1.1404120606559387,
0.22997935985497606
],
[
-0.8958002256646943,
-0.08559336640141646,
-0.4418882957724275
],
[
0.2515115039320065,
-0.058298275716965185,
0.3037312799304499
],
[
-0.8255087332572436,
-0.17120836269323364,
-0.3177556345628449
],
[
-0.2121006651919994,
-0.21695195690210567,
0.1410554211556751
],
[
-0.025505106380011903,
-0.19129067054896304,
-0.11784272202640253
],
[
-0.000963230211552148,
-0.09818404070604343,
0.23259633583897224
],
[
-0.8699910400258122,
-0.36763509950231227,
-0.4529201227560947
],
[
-0.6453162112188121,
0.1695090794757822,
0.42927625767446975
],
[
0.012502193069088712,
0.1202481761823616,
0.09849519054420107
],
[
-0.09432409996570362,
0.4083737246075338,
0.3417838958689552
]
] |
[] | null | null | null | null | null | null | 1.611462
| 0.808802
| null |
CO_4703668223939373227452149
|
470366822393937322745214934426975380669349120076006028267606590506311906634050156854550557780484768902286978377606940848940902214241715784487267030237376
|
5190130230186129651907716204395415335671962190923908840237386282428740868293222923484758098955956801211723128561866546240716502724019724555416910372669373
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.560135841369629,
-0.4201734662055969,
-0.4367290139198303
],
[
1.306738257408142,
0.2740097939968109,
0.007763671688735485
],
[
1.3699641227722168,
1.7589290142059326,
0.15201562643051147
],
[
0.22708481550216675,
-0.4579515755176544,
0.31273922324180603
],
[
0.22154733538627625,
-1.8287339210510254,
0.06899585574865341
],
[
-1.0580823421478271,
-0.03176156431436539,
0.8574810028076172
],
[
-2.296107530593872,
0.2874677777290344,
-0.4499250650405884
],
[
3.4361226558685303,
-0.15677191317081451,
0.2207643687725067
],
[
2.8704020977020264,
-0.07291947305202484,
-1.4395928382873535
],
[
2.448199987411499,
-1.4983121156692505,
-0.4335058927536011
],
[
1.5879770517349243,
2.190354585647583,
-0.8437710404396057
],
[
2.2341511249542236,
2.0793471336364746,
0.8057555556297302
],
[
0.467614084482193,
2.2398014068603516,
0.4749148488044739
],
[
-1.4800853729248047,
-0.8302988409996033,
1.4690334796905518
],
[
-0.9595242738723755,
0.8821390867233276,
1.4145418405532837
]
] |
[
false,
false,
false
] |
C5H8ClF
|
C5ClFH8
|
A8B5CD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.3333333333333333,
0.06666666666666667,
0.06666666666666667,
0.5333333333333333
] |
[
6,
6,
6,
6,
9,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_015__ix_7045"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/8648/MD_1079491256334991997798648.json
| null |
{"cm5-atomic-charges": [-0.23973500728607178, -0.03279700130224228, -0.23642799258232117, 0.02811500057578087, -0.0995360016822815, -0.0925849974155426, -0.15667900443077087, 0.09238799661397934, 0.09516499936580658, 0.1027119979262352, 0.09931699931621552, 0.09612300246953964, 0.09928599745035172, 0.1253660023212433, 0.11921899765729904, -7.000000186963007e-05], "hirshfeld-atomic-charges": [-0.09959299862384796, -0.01013999991118908, -0.09522400051355362, 0.05555199831724167, -0.11240600049495697, 0.003882999997586012, -0.14848999679088593, 0.044537998735904694, 0.04481999948620796, 0.04714199900627136, 0.04869600012898445, 0.04867799952626228, 0.04421199858188629, 0.06804200261831284, 0.06021900102496147, -7.000000186963007e-05], "hirshfeld-atomic-dipoles": [[-0.00672700023278594, -0.004621000029146671, -0.0023429999127984047], [0.0794060006737709, 0.06599699705839157, -0.033149998635053635], [-0.0078039998188614845, -0.003573999973013997, 0.007400000002235174], [-0.07074499875307083, -0.1298380047082901, 0.01743599958717823], [0.004780000075697899, 0.05962499976158142, 0.004801999777555466], [-0.02931799925863743, 0.012424999848008156, -0.0037440001033246517], [0.02335900068283081, -0.010521999560296535, 0.019683999940752983], [0.11940799653530121, 0.029472000896930695, 0.08173000067472458], [0.04625999927520752, 0.04622900113463402, -0.13837100565433502], [0.0036150000523775816, -0.15831099450588226, -0.0034829999785870314], [0.02745399996638298, 0.0636029988527298, -0.13773000240325928], [0.11349300295114517, 0.047593001276254654, 0.08512300252914429], [-0.12314800173044205, 0.08263500034809113, 0.04364199936389923], [-0.06131500005722046, -0.12171100080013275, 0.10451299697160721], [0.012773999944329262, 0.13032199442386627, 0.09728199988603592], [0.13149000704288483, 0.10932400077581406, 0.14278900623321533]], "hash": "10794912563349919977986486862494227385418532177036649892738396848386469672045530836577640225590947706875270994459574734784139187906710099755484090787724696", "id": "MD_1079491256334991997798648"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000949858019558508876358
|
10009498580195585088763586857031592828597970684066174900911852701348365034195676327496958198948032222739812194714863859500381760088777380774500783781676224
| 2025-04-16T21:51:46
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -19,098.752817
|
[
[
-0.6551167437033466,
-0.06597691215180161,
-0.13221130489700847
],
[
0.06394524835139676,
-0.2655584134589025,
0.04700493866997622
],
[
-0.5159320609771981,
1.6517052640838787,
0.4012000010272948
],
[
0.5189996786848097,
-0.6072001121221887,
-0.8771205154647042
],
[
-0.012034303345215647,
-0.9214113337132166,
-0.7577640178924768
],
[
-0.060217488162735436,
-0.5619209840132807,
-0.02124205708908875
],
[
0.9316038145105076,
2.223650251435301,
-0.3203273233597923
],
[
-0.2200174458331576,
0.13718951223819484,
-0.019068032940168452
],
[
0.5572433523195435,
-0.08087129649699655,
-0.2496301469622598
],
[
0.323320104434301,
-0.0018509977491269623,
0.21190623693288474
],
[
0.1637004211931296,
0.1284239833141886,
0.635997795939882
],
[
0.07195062030991682,
-0.18038316158212156,
0.48695495170661995
],
[
0.427041194342306,
-0.08176995065175038,
0.5680260110754193
],
[
-0.9519475183879573,
1.3393990440879566,
-0.11318149965197928
],
[
-0.6425389180858118,
-2.713424767695177,
0.13945499933535693
]
] |
[] | null | null | null | null | null | null | 2.791949
| 1.047492
| null |
CO_1298236918300512630422902
|
12982369183005126304229024238293242386844906292478003771316161563385773843576312556672036965504491997909511670081563837592771498143431431114287877138543090
|
4534507156652494233560640802046132464008954804444040778294394756787484055297783246141887263142493586823197105175957395774859840207591243919863979385492658
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.4661290645599365,
0.3365052342414856,
0.36889082193374634
],
[
1.2568511962890625,
-0.8528977632522583,
-0.26790401339530945
],
[
-0.21242941915988922,
0.10296370089054108,
-0.2338724285364151
],
[
-1.5343462228775024,
-0.598305881023407,
-0.4300529956817627
],
[
-1.8051708936691284,
-1.5438423156738281,
0.6689846515655518
],
[
-0.09033620357513428,
1.371458888053894,
-0.011520950123667717
],
[
-1.3195216655731201,
2.042766571044922,
0.10296137630939484
],
[
2.243089199066162,
0.6148109436035156,
1.399020791053772
],
[
3.4072625637054443,
-0.18909619748592377,
0.36936154961586
],
[
2.447824239730835,
1.2089780569076538,
-0.2886447310447693
],
[
-1.5173548460006714,
-1.0766572952270508,
-1.4511537551879883
],
[
-2.312624931335449,
0.16980905830860138,
-0.5152036547660828
],
[
-2.714097023010254,
-1.9463244676589966,
0.3969849646091461
],
[
-1.1213488578796387,
-2.3524129390716553,
0.644519567489624
],
[
-1.033766508102417,
3.0348291397094727,
0.07585041970014572
]
] |
[
false,
false,
false
] |
C3H8N2OS
|
C3H8N2OS
|
A8B3C2DE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.2,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667,
0.06666666666666667
] |
[
6,
16,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 5
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_015__ix_7486"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/0980/MD_5392880005097657796700980.json
| null |
{"cm5-atomic-charges": [-0.2456980049610138, -0.03443500027060509, 0.14920799434185028, -0.05329899862408638, -0.680508017539978, -0.3064259886741638, -0.2981489896774292, 0.10696899890899658, 0.1071000024676323, 0.10781499743461609, 0.09068100154399872, 0.12165600061416626, 0.2946160137653351, 0.28214600682258606, 0.3583639860153198, 3.9999998989515007e-05], "hirshfeld-atomic-charges": [-0.09208399802446365, -0.021624000743031502, 0.05458499863743782, -0.013313000090420246, -0.2629519999027252, -0.14910799264907837, -0.1768839955329895, 0.05222500115633011, 0.052115000784397125, 0.050693999975919724, 0.03149300068616867, 0.04822300001978874, 0.11442100256681442, 0.1135530024766922, 0.19869600236415863, 3.9999998989515007e-05], "hirshfeld-atomic-dipoles": [[0.0187819991260767, 0.005158999934792519, 0.008179999887943268], [0.03037399984896183, 0.15244199335575104, 0.06930600106716156], [-0.021355999633669853, -0.06264600157737732, -0.006905000191181898], [-0.02672399953007698, -0.01730700023472309, 0.029280999675393105], [0.011583000421524048, -0.09389699995517731, -0.2016330063343048], [-0.19917699694633484, -0.007246000226587057, -0.00016399999731220305], [0.1256369948387146, 0.03219500184059143, -0.019061999395489693], [-0.01296200044453144, 0.043894000351428986, 0.16175499558448792], [0.15137499570846558, -0.07543499767780304, 0.00913699995726347], [0.020137999206781387, 0.1301030069589615, -0.09537799656391144], [-0.01195599976927042, -0.05217299982905388, -0.12360800057649612], [-0.12422499805688858, 0.07094799727201462, -0.02723200060427189], [-0.1756639927625656, -0.08212900161743164, -0.056779999285936356], [0.08797000348567963, -0.16279299557209015, -0.0014530000044032931], [0.04558999836444855, 0.21149399876594543, -0.004385000094771385], [-0.08061400055885315, 0.09260900318622589, -0.25894099473953247]], "hash": "5392880005097657796700980668379482445755750160515420075074053665873265421008504051198012018604606947795433249819337693607622535624874210195248525089414486", "id": "MD_5392880005097657796700980"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000991632218168344478599
|
10009916322181683444785992419431417741554355463089599011207983306037388577422014259820897759529421335580079380769892830327868977100825069266299866920888902
| 2025-04-16T19:05:49
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -33,646.118916
|
[
[
0.0004928649335762585,
0.15112742333672116,
-0.015161962372058364
],
[
0.20414423608741772,
0.21766682034489857,
0.12200387197864375
],
[
-0.10057931981689895,
-0.10910362541134531,
-0.22918595976267894
],
[
-0.002898912957214897,
0.07730605826163325,
0.06939094389498454
],
[
-0.07656487021584826,
-0.21000841995866787,
-0.15248065365033903
],
[
0.09409981814959766,
-0.004288360190791607,
0.2207036468201295
],
[
0.08346327836335042,
-0.25024913943213417,
-0.09127459586578263
],
[
0.09489577784228197,
0.019060765955900838,
0.007916132821505746
],
[
-0.41709552491304386,
0.20897019789072196,
-0.010430449189477272
],
[
0.46302689495428173,
-0.04883274360439425,
0.22315931729457603
],
[
0.007785993139319149,
-0.0528161660564828,
0.05989442731287501
],
[
-0.07829528679048457,
-0.28054956210289367,
-0.03370796037830662
],
[
-0.07286836376161776,
-0.18915577375670423,
-0.041358225796970086
],
[
0.037365341059786776,
0.1856029723915391,
0.032819804386527
],
[
-0.2369719346870201,
0.28526954124462106,
-0.16228834541318427
]
] |
[] | null | null | null | null | null | null | 0.516313
| 0.259885
| null |
CO_7586194344717068962461008
|
7586194344717068962461008182109613542815641561371222014210275184777045107840551702913578926205612435827799137840871183258713904683373882898631265687103605
|
5722598530874320491060547113132745002451102680764820193345605710625581841871573693196012352024388280754635436895931001599398590397873688238729195917272438
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.034255266189575,
-1.1256572008132935,
-0.18460236489772797
],
[
2.662064552307129,
0.48793360590934753,
0.47979357838630676
],
[
1.366481065750122,
1.1314338445663452,
0.011977873742580414
],
[
1.3725192546844482,
2.309633255004883,
-0.2584584057331085
],
[
0.07492789626121521,
0.3857950270175934,
-0.014181796461343765
],
[
-1.1562649011611938,
0.9656055569648743,
-0.0188406091183424
],
[
-2.1426470279693604,
-0.08892358839511871,
0.04226669669151306
],
[
-3.8009893894195557,
-0.05372375622391701,
-0.010736377909779549
],
[
-1.3938190937042236,
-1.2440022230148315,
0.12044228613376617
],
[
-0.05460672825574875,
-0.9894883632659912,
-0.06742004305124283
],
[
2.6213479042053223,
0.3929029405117035,
1.5682429075241089
],
[
3.4646506309509277,
1.191021203994751,
0.22696727514266968
],
[
-1.3509252071380615,
2.0318892002105713,
-0.04251598194241524
],
[
-1.7620469331741333,
-2.142702579498291,
-0.17527063190937042
],
[
0.5919193029403687,
-1.6110572814941406,
0.4230159521102905
]
] |
[
false,
false,
false
] |
C5H5ClN2OS
|
C5ClH5N2OS
|
A5B5C2DEF
|
[
"C",
"Cl",
"H",
"N",
"O",
"S"
] |
[
0.3333333333333333,
0.06666666666666667,
0.3333333333333333,
0.13333333333333333,
0.06666666666666667,
0.06666666666666667
] |
[
17,
6,
6,
8,
6,
6,
6,
16,
7,
7,
1,
1,
1,
1,
1
] | 15
| 6
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_015__ix_5867"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/6856/MD_5069587680517395952526856.json
| null |
{"cm5-atomic-charges": [-0.09665100276470184, -0.09130699932575226, 0.21598799526691437, -0.2715040147304535, 0.112466000020504, -0.08412499725818634, 0.11326000094413757, -0.32795000076293945, -0.3355740010738373, -0.3543030023574829, 0.12794500589370728, 0.13443300127983093, 0.140857994556427, 0.3710100054740906, 0.34544000029563904, -1.4999999621068127e-05], "hirshfeld-atomic-charges": [-0.08943700045347214, 0.0006900000153109431, 0.18405400216579437, -0.22192800045013428, 0.041884999722242355, -0.05106800049543381, 0.061156000941991806, -0.3486500084400177, -0.048771001398563385, -0.07168799638748169, 0.07084000110626221, 0.07535900175571442, 0.08196499943733215, 0.17042399942874908, 0.14515399932861328, -1.4999999621068127e-05], "hirshfeld-atomic-dipoles": [[-0.009828999638557434, -0.009955000132322311, 0.001588999992236495], [0.009916000068187714, -0.025980999693274498, -0.007052999921143055], [0.001753999968059361, -0.029670000076293945, -0.003435000078752637], [-0.006175999995321035, -0.027372999116778374, 0.004995000082999468], [0.11819600313901901, -0.0469760000705719, 0.00048099999548867345], [-0.06488999724388123, 0.09277299791574478, -0.013004000298678875], [0.067051000893116, -0.03032499924302101, 0.0033470001071691513], [0.014841999858617783, 0.02210400067269802, -0.0009030000073835254], [0.02879600040614605, -0.0721689984202385, -0.06436499953269958], [-0.017179999500513077, -0.04322599992156029, 0.0962510034441948], [-0.0038709999062120914, -0.0016080000204965472, 0.17301400005817413], [0.1334570050239563, 0.11099100112915039, -0.03112800046801567], [-0.041540998965501785, 0.17830400168895721, -0.0025059999898076057], [-0.0549749992787838, -0.20493899285793304, -0.06209300085902214], [0.07769999653100967, -0.13293899595737457, 0.10381100326776505], [0.25325000286102295, -0.22099000215530396, 0.1990009993314743]], "hash": "5069587680517395952526856727449245725971874873862968004334261519306503852834473238252238553569066429069183227744238350646678123885624202825072013639782814", "id": "MD_5069587680517395952526856"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000940082449046400455410
|
10009400824490464004554108917083909721849489234058715623161788393904143014603856061528858310801611758252351778105909669652252125671674505627326925002729231
| 2025-04-16T21:22:40
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -46,820.770654
|
[
[
0.39463206643374477,
-0.4052255681867488,
-3.4515792561975025
],
[
-2.081815343262701,
4.493765815689641,
0.8533206921575067
],
[
1.964236323432625,
-0.32952029287717155,
-0.4555174835846484
],
[
1.6082230768170962,
0.08922030114314246,
-2.6061334153857025
],
[
-2.1708190857404106,
0.15211459278110256,
1.3716369321963564
],
[
-5.501241963784502,
-4.327087476844053,
2.0650675484757492
],
[
1.9289596574704813,
2.4016056320501655,
-0.7614945467577946
],
[
2.345408363762907,
-2.704028347960883,
-1.0423994371481031
],
[
0.17910635181273732,
-7.9810809453642975,
5.915192500099022
],
[
-3.434840179257414,
-15.1972636836777,
-3.1716161466942143
],
[
-7.52043234999355,
-1.2301613817810877,
2.7254933088633937
],
[
-3.6952069881963143,
4.375686431997734,
-0.8632038921317743
],
[
4.166878591333553,
-4.810343679278281,
-0.2251763837700004
],
[
4.446480214302951,
0.6802989539602556,
1.2380031864049634
],
[
-1.1130122734457486,
1.8235237873585222,
1.5130048273398944
],
[
-2.407404824879901,
-5.746201701687781,
0.4671190117238029
],
[
1.8796847650739543,
6.151480210520162,
0.045346399982450714
],
[
2.5699622577872563,
2.237980364272365,
-1.8642073430415518
],
[
4.408229951597913,
16.021381616249307,
2.500461757927184
],
[
-0.6981216795395182,
0.9421199707151777,
-0.720630399863288
],
[
-0.23684955537741834,
0.9390525050630347,
-3.625617079720737
],
[
2.1384367449368917,
-3.7450718558108016,
2.7974633922732846
],
[
1.6700198384187328,
1.5869525441736998,
-2.7952354755481426
],
[
0.27123307285989856,
0.6164684504668108,
-0.5192866073539567
],
[
-2.093327766897287,
-0.7290876236535273,
-1.5657789215489237
],
[
-0.0739410263931894,
0.249880100809972,
1.1947518193394342
],
[
0.030496548882606306,
0.34317710409951174,
1.1720903846400876
],
[
0.4858364823651487,
-1.4075993683216446,
1.4020337326915964
],
[
-1.2598462585725931,
-0.22051590900163084,
3.730982598835915
],
[
2.6837905760598537,
-3.807683431983222,
-1.7759188694878842
],
[
-2.6816922105939134,
-0.41921287196997464,
-0.8117246516077301
],
[
-0.8070746940092683,
-0.16715010360804217,
1.1782605928130765
],
[
0.02965386381156659,
1.4306655746782617,
-1.8343063447440855
],
[
3.667962297564042,
1.4246903016159493,
1.5045896722292864
],
[
1.2348389121045125,
0.10132210444510367,
-1.5297079178190935
],
[
1.0331060096511708,
1.1768972634820893,
-0.43021641663649224
],
[
0.639179049767654,
-0.3020280812846834,
-1.0525666767376154
],
[
-2.7316592594832634,
2.9272080660308224,
0.6944794442162697
],
[
-0.9466323687997612,
0.06400393542661116,
-0.7321965497634273
],
[
-1.3245386631469154,
4.678865978660564,
-3.9382281202459386
],
[
-0.2414109406654518,
2.4468194269927546,
0.07131808223205277
],
[
3.841878476712439,
2.040610541433494,
-1.659416706486054
],
[
-0.13604056844656906,
-0.8063813717578528,
0.47728148690863403
],
[
-2.1834163744579196,
-0.21308589592915686,
-0.6201036912385061
],
[
-0.870921822233941,
-0.4100026188143373,
-0.7316418007290139
],
[
0.28853804956876056,
-0.648078653601051,
-0.01408923955186375
],
[
-1.0592563063911589,
-2.735057192353714,
4.177798201381433
],
[
0.16233051546312782,
-1.1417167979463791,
0.4152361399585021
],
[
2.6868118168495587,
-2.2849204956345175,
3.4864218544821024
],
[
-2.455204981972152,
3.587748780352688,
2.6968584257673576
],
[
0.9687929327857159,
-1.2150355119919642,
-4.896218120213306
]
] |
[] | null | null | null | null | null | null | 16.803853
| 4.098249
| null |
CO_3527741156372084773020948
|
3527741156372084773020948572880582410158900573728353501357712541330113533088409492897732410719507664817693419797697731257046876868959527331887550729864060
|
5508966108372777344830116121199270253287196165786612974697225544109950140961407460666744000877676319026408309652433208987360126168993373831482495869500007
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.698347330093384,
0.5661821365356445,
1.6437453031539917
],
[
-3.9247782230377197,
-0.7635219693183899,
0.894825279712677
],
[
-5.165882587432861,
-0.24597778916358948,
-0.04539932683110237
],
[
-5.547001361846924,
-1.6679266691207886,
-0.41181081533432007
],
[
-4.457697868347168,
-2.336552381515503,
-1.4697372913360596
],
[
-2.9435672760009766,
-2.1881155967712402,
-0.8519442677497864
],
[
-2.801842451095581,
-0.9846109747886658,
0.014343882910907269
],
[
-1.3158185482025146,
-1.0043866634368896,
0.5291744470596313
],
[
-0.22893714904785156,
-0.6872667670249939,
-0.6726900339126587
],
[
1.0564136505126953,
-0.4703788757324219,
0.05769575759768486
],
[
2.1188149452209473,
-1.6792327165603638,
-0.11321952193975449
],
[
1.3110625743865967,
-2.8666088581085205,
0.4466245472431183
],
[
1.938344955444336,
-3.87485933303833,
0.9098459482192993
],
[
3.28507399559021,
-4.04543924331665,
0.4754098355770111
],
[
4.063865661621094,
-3.030874490737915,
-0.10378152132034302
],
[
3.454346179962158,
-1.6788880825042725,
-0.2446126937866211
],
[
4.144979000091553,
-0.25277045369148254,
-0.4271294176578522
],
[
2.742398262023926,
0.9554095268249512,
0.16156485676765442
],
[
1.3748412132263184,
0.6603193879127502,
0.06257981061935425
],
[
3.1721718311309814,
2.292696237564087,
-0.10120268911123276
],
[
2.3421590328216553,
3.419172763824463,
-0.34939929842948914
],
[
0.9094418287277222,
3.281574249267578,
-0.20835602283477783
],
[
0.48866599798202515,
1.9154058694839478,
0.3078383505344391
],
[
0.010836713016033173,
4.761180400848389,
0.07357048243284225
],
[
-1.6732449531555176,
4.221840858459473,
0.05090389400720596
],
[
-4.498752117156982,
0.6195492744445801,
2.3457744121551514
],
[
-2.6582579612731934,
0.570399284362793,
1.9354140758514404
],
[
-3.8384106159210205,
1.456844687461853,
0.8819199800491333
],
[
-4.71048641204834,
0.15857762098312378,
-1.1948922872543335
],
[
-5.986374855041504,
0.7306802868843079,
0.5210298299789429
],
[
-6.317169189453125,
-1.6166759729385376,
-1.1041975021362305
],
[
-5.609379291534424,
-2.405271291732788,
0.3490851819515228
],
[
-4.53316068649292,
-1.7216600179672241,
-2.3081326484680176
],
[
-5.247584819793701,
-3.2645609378814697,
-1.8764780759811401
],
[
-2.1274266242980957,
-2.539686918258667,
-1.403127908706665
],
[
-3.1161868572235107,
-3.059483528137207,
-0.10801217705011368
],
[
-2.8339548110961914,
-0.020747991278767586,
-0.5275171399116516
],
[
-0.8486843705177307,
-2.126291036605835,
0.6236461400985718
],
[
-0.9380101561546326,
-0.5106809139251709,
1.4597429037094116
],
[
-0.37526243925094604,
0.0797267034649849,
-1.2436108589172363
],
[
-0.11236487329006195,
-1.735343337059021,
-1.1792051792144775
],
[
0.09101486206054688,
-3.1135783195495605,
0.8041163682937622
],
[
1.4234610795974731,
-4.643756866455078,
1.4325013160705566
],
[
4.098511695861816,
-4.7175984382629395,
0.9262950420379639
],
[
5.170590400695801,
-3.0259430408477783,
0.030242938548326492
],
[
4.212463855743408,
2.5486509799957275,
-0.27738311886787415
],
[
2.786660671234131,
4.42172384262085,
-1.5282139778137207
],
[
-0.5852953195571899,
1.9250774383544922,
0.48028436303138733
],
[
-2.5893001556396484,
5.02004861831665,
-1.0174013376235962
],
[
-1.3185420036315918,
2.9312903881073,
-0.710835874080658
],
[
-2.165681838989258,
4.410283088684082,
1.4989874362945557
]
] |
[
false,
false,
false
] |
C21H26N2S2
|
C21H26N2S2
|
A26B21C2D2
|
[
"C",
"H",
"N",
"S"
] |
[
0.4117647058823529,
0.5098039215686274,
0.0392156862745098,
0.0392156862745098
] |
[
6,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
16,
6,
6,
6,
6,
6,
6,
16,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 51
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_051__ix_19"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/4310/MD_1221065558096129357774310.json
| null |
{"cm5-atomic-charges": [-0.15491999685764313, -0.3971349895000458, -0.023267999291419983, -0.19892700016498566, -0.1621139943599701, -0.16050399839878082, 0.010572999715805054, -0.14740200340747833, -0.053261999040842056, -0.3446339964866638, 0.07759299874305725, -0.0741719976067543, -0.12541499733924866, -0.08586899936199188, -0.09787999838590622, -0.046626001596450806, 0.02201100066304207, -0.04084400087594986, 0.17048999667167664, -0.09241899847984314, -0.12530900537967682, -0.050283998250961304, -0.14994899928569794, -0.0411980003118515, -0.15543000400066376, 0.10914800316095352, 0.09929800033569336, 0.07397300004959106, 0.07948300242424011, 0.09453999996185303, 0.08361099660396576, 0.10242799669504166, 0.0712520033121109, 0.08810299634933472, 0.10122200101613998, 0.0871409997344017, 0.08742199838161469, 0.07346200197935104, 0.10305900126695633, 0.12284799665212631, 0.10752899944782257, 0.12718600034713745, 0.11902300268411636, 0.10821600258350372, 0.11632800102233887, 0.11179099977016449, 0.05912800133228302, 0.08322300016880035, 0.051249999552965164, 0.0989610031247139, 0.08684200048446655, -0.0004290000069886446], "hirshfeld-atomic-charges": [-0.05810699984431267, -0.16696399450302124, 0.00520200002938509, -0.08831500262022018, -0.06373099982738495, -0.061292000114917755, 0.015184000134468079, -0.06099700182676315, 0.009895999915897846, -0.07851599901914597, 0.045736998319625854, -0.041019998490810394, -0.06680700182914734, -0.03783699870109558, -0.04657299816608429, -0.026429999619722366, 0.014123000204563141, -0.05433199927210808, 0.06313899904489517, -0.04433099925518036, -0.10650300234556198, -0.02986999973654747, -0.10144799947738647, -0.03259199857711792, -0.12234299629926682, 0.0442189984023571, 0.03488999977707863, 0.023452000692486763, 0.038412000983953476, 0.06574899703264236, 0.019317999482154846, 0.038387998938560486, 0.009322999976575375, 0.05433100089430809, 0.040063001215457916, 0.03349699825048447, 0.01049800030887127, 0.02326199971139431, 0.045768000185489655, 0.03497200086712837, 0.04870399832725525, 0.08831900358200073, 0.05967799946665764, 0.058720000088214874, 0.06368699669837952, 0.054051999002695084, 0.042764998972415924, 0.02390800043940544, 0.03662800043821335, 0.07338400185108185, 0.06831099838018417, -0.0004290000069886446], "hirshfeld-atomic-dipoles": [[0.004449000116437674, -0.02500000037252903, 0.04048300161957741], [0.05772700160741806, 0.09281600266695023, -0.10678499937057495], [-0.010931000113487244, 5.999999848427251e-05, 0.0546329990029335], [-0.003639000002294779, -0.008899999782443047, 0.033872999250888824], [0.044544998556375504, -0.03486600145697594, 0.035920001566410065], [0.010408000089228153, 0.051114000380039215, -0.05952699854969978], [-0.009065000340342522, -0.0428990013897419, 0.057259999215602875], [-0.05510599911212921, 0.05003799870610237, -0.005644999910145998], [0.015301999635994434, 0.04536699876189232, -0.023159999400377274], [0.0013970000436529517, -0.06644599884748459, -0.0129399998113513], [-0.08533699810504913, 0.09279800206422806, -3.199999991920777e-05], [-0.07287400215864182, 0.08603700250387192, -0.054037999361753464], [0.022189000621438026, -0.1064009964466095, 0.09720300137996674], [-0.05140300095081329, -0.0792670026421547, 0.0024349999148398638], [0.05724100023508072, 0.027130000293254852, -0.05791400000452995], [0.08825299888849258, -0.003774000098928809, -0.013551999814808369], [-0.08622200042009354, -0.011510999873280525, 0.030710000544786453], [0.024651000276207924, -0.08826600015163422, -0.0009469999931752682], [-0.07597000151872635, -0.0014090000186115503, -0.03965599834918976], [0.059066999703645706, 0.0026100000832229853, 0.04395399987697601], [0.014475000090897083, -0.01337399985641241, 0.008855000138282776], [-0.05769199877977371, 0.03996900096535683, -0.022691000252962112], [0.018163999542593956, -0.083467997610569, -0.008186000399291515], [-0.02515600062906742, -0.0709960013628006, 0.01979300007224083], [0.07767800241708755, 0.02116899937391281, 0.03786399960517883], [-0.11944399774074554, 0.007579999975860119, 0.11060900241136551], [0.12886600196361542, 0.0018619999755173922, 0.0434270016849041], [-0.019044000655412674, 0.08948300033807755, -0.05917799845337868], [0.025398999452590942, 0.01522899977862835, -0.11353299766778946], [-0.07620800286531448, 0.09773200005292892, 0.050648998469114304], [-0.10749699920415878, 0.013923999853432178, -0.10820700228214264], [-0.01512600015848875, -0.12142399698495865, 0.1056089997291565], [-0.013363000005483627, 0.0811539962887764, -0.12611499428749084], [-0.11332499980926514, -0.06614000350236893, -0.048239000141620636], [0.11503300070762634, -0.06680399924516678, -0.0874210000038147], [-0.026909999549388885, -0.10606499761343002, 0.07696100324392319], [0.005404999945312738, 0.09363800287246704, -0.04625200107693672], [0.03573799878358841, -0.09141000360250473, 0.0021490000654011965], [0.051649000495672226, 0.05612500011920929, 0.1345299929380417], [-0.023615999147295952, 0.10667899996042252, -0.10990399867296219], [0.0024629998952150345, -0.11059799790382385, -0.06624399870634079], [-0.10442599654197693, -0.07734700292348862, 0.05532100051641464], [-0.08290699869394302, -0.1198429986834526, 0.08427999913692474], [0.1232210025191307, -0.07633499801158905, 0.06611599773168564], [0.16513900458812714, -0.0034409998916089535, 0.030504999682307243], [0.15613000094890594, 0.053640998899936676, -0.02135300077497959], [0.03012399934232235, 0.05150999873876572, -0.10591399669647217], [-0.12306399643421173, -0.007726000156253576, 0.03361300006508827], [-0.06211800128221512, 0.06238599866628647, -0.09446600079536438], [0.05038899928331375, -0.0826139971613884, -0.06634499877691269], [-0.01941400021314621, 0.0346749983727932, 0.13917499780654907], [-0.05475800111889839, -0.29159998893737793, -0.06231899932026863]], "hash": "12210655580961293577743109186543752707948489875966169848326592566508929882605885859872020796024609717497175810742615087730338137358954027615177786475399635", "id": "MD_1221065558096129357774310"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000987923416559970674200
|
10009879234165599706742004113458864738148969555111542510189197298657786246980314119750420767673887649283991228345147772270853929721931937244061594056898170
| 2025-04-16T18:40:35
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -32,452.128205
|
[
[
2.0251337276229657,
-0.7759261819626911,
-3.460543230179251
],
[
1.4893608102028009,
0.09752802272957801,
-0.4075276119528073
],
[
0.3178923324290681,
-0.800649742241308,
-2.5724296111902025
],
[
-1.1342478333313792,
0.5937076728613472,
0.999213758044986
],
[
0.09949311157733763,
1.9719078259317289,
1.0242954089520298
],
[
2.0017070484355814,
-1.688924692082484,
0.38000762489473133
],
[
0.2612127188530021,
0.062238096263448055,
0.8665547891772879
],
[
-0.6886480663123585,
0.04191885114167846,
2.843984661504748
],
[
-0.9173989953795262,
0.2550926889846336,
-0.7803441536013073
],
[
1.1692864818000916,
1.2732230849921833,
1.5927998879018086
],
[
0.7755101582007481,
-0.10355158607444288,
4.7198747303056585
],
[
-2.5349586834466216,
0.4602602963892358,
0.5804373359548958
],
[
-0.1968994012330552,
2.0959923869280948,
-2.9395105698799755
],
[
-1.0588562991385695,
-1.9756447411267255,
1.4701199139535621
],
[
-0.5909775676087524,
-0.02538353803290904,
-2.361285184826025
],
[
2.496054987708084,
1.1161039666025467,
0.4596049373198008
],
[
1.3761809578183974,
0.9720685116891428,
2.181597385572855
],
[
-0.8183705399714882,
-1.6173749913579678,
1.1936576281877742
],
[
0.4946691817923853,
-1.024735153367066,
-0.030422725952627024
],
[
0.5205245922937055,
3.5903710275929273,
1.7760204425408732
],
[
-2.591221234215043,
-4.654328280849667,
1.0443425032955016
],
[
-1.3700179469375866,
0.9406436134859044,
-0.4165262292388061
],
[
0.25077971164704876,
1.0077720480366525,
1.4855898345828498
],
[
-1.138273552546302,
0.10166510356827725,
-3.04340013724713
],
[
0.5052830082930184,
-1.0231471874238796,
-1.1556290623558774
],
[
0.020546213251153213,
-0.2755212398135322,
-0.33538317160564995
],
[
-1.6636437471413321,
-0.08124064556574032,
1.6561050397514256
],
[
-0.9625969765533865,
-0.5110088090166022,
-1.2089776221250752
],
[
-1.894641549182054,
0.029003652453306286,
0.8252967172489337
],
[
1.8243426567418006,
-0.8993516331880643,
-2.302681385323238
],
[
-1.3644276783216338,
-0.12923427423478343,
-2.9541774348947136
],
[
1.5172535612420184,
-0.2180619871650726,
2.727293037389109
],
[
-0.6278026144071044,
-0.2059858432234286,
0.33584433049917317
],
[
-0.2144595903745833,
-1.1036807307113674,
-2.2383325247375185
],
[
-1.477443614910944,
0.15117486464290764,
-1.1817626329943252
],
[
0.10564781642817925,
0.6010496711601109,
-2.0890434520155234
],
[
1.5180448579003338,
0.6440018437486968,
1.1638187698917875
],
[
-0.6439770587073238,
-0.45426307665429666,
-0.09862246097137442
],
[
-0.3599207427036565,
-0.07835634973239501,
-0.2723170256100098
],
[
-0.370359350619368,
0.12144492874755618,
-0.3210787561427706
],
[
1.3991582624110712,
2.2493510722102656,
-0.9089227139705623
],
[
1.9992429388826303,
0.11321908269528834,
0.7604223529639177
],
[
-0.516351429959449,
-0.10661732843127572,
-0.16184779003564911
],
[
-1.0031785537021778,
-1.414994129867994,
-0.5026459609871741
],
[
0.4403936412017724,
-0.44502124664635784,
1.025755851042262
],
[
0.9785276252523698,
0.1513714850350272,
-1.1647480315452308
],
[
0.5524262350759931,
0.9718933437893773,
1.7955228741960119
]
] |
[] | null | null | null | null | null | null | 5.42843
| 2.218999
| null |
CO_1341847589074958691380962
|
1341847589074958691380962695632757662918646234748407314829729615709727630595452043041900530735013646001702720816979034239658821291920225040855922397194481
|
1433717848599126404357460344588659635306976599578934602836119260474439456919838370295921849709756065832564182914136344470910072078573803943840243640317414
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.7024614810943604,
-0.9678254127502441,
-1.2651063203811646
],
[
2.9650752544403076,
-1.5247520208358765,
-1.5412920713424683
],
[
3.836338758468628,
-1.7789479494094849,
-0.44658875465393066
],
[
5.048106670379639,
-2.328890800476074,
-0.8172847628593445
],
[
3.4941370487213135,
-1.4823391437530518,
0.8423318266868591
],
[
2.292955160140991,
-0.7233330607414246,
0.9550156593322754
],
[
2.1540768146514893,
-0.19496376812458038,
2.1723976135253906
],
[
1.3578641414642334,
-0.5489654541015625,
-0.045523639768362045
],
[
-0.02447221800684929,
-0.020160242915153503,
0.2692629098892212
],
[
-0.1255187839269638,
0.2209087312221527,
1.6088688373565674
],
[
-0.2521636486053467,
1.358282446861267,
-0.47724685072898865
],
[
1.0840754508972168,
2.008955478668213,
-0.4172268211841583
],
[
1.7263902425765991,
2.6579911708831787,
-1.3677672147750854
],
[
2.707223892211914,
3.437100648880005,
-0.8678905367851257
],
[
2.5979387760162354,
3.119258165359497,
0.5051526427268982
],
[
1.5610411167144775,
2.302792549133301,
0.7893597483634949
],
[
-1.0749950408935547,
-1.1138378381729126,
-0.05679825693368912
],
[
-0.9249438047409058,
-2.2973647117614746,
0.9347949028015137
],
[
-2.3771770000457764,
-0.5442167520523071,
-0.24039612710475922
],
[
-3.2031686305999756,
-1.2251194715499878,
-1.297265648841858
],
[
-4.311395645141602,
-0.10489591211080551,
-1.4961445331573486
],
[
-3.082395553588867,
-0.34914249181747437,
1.0194529294967651
],
[
-4.104418754577637,
0.787908136844635,
0.7679329514503479
],
[
-5.061971187591553,
0.21956805884838104,
-0.156403049826622
],
[
-6.389022350311279,
-0.0413411445915699,
0.013616416603326797
],
[
1.0266423225402832,
-0.7133017182350159,
-2.0754663944244385
],
[
3.503863573074341,
-1.62070631980896,
-2.563535690307617
],
[
4.214295387268066,
-1.4298211336135864,
1.7139109373092651
],
[
0.7486519813537598,
0.6777822375297546,
1.7753005027770996
],
[
-1.0488176345825195,
1.914347767829895,
0.22826401889324188
],
[
-0.41886261105537415,
1.2396267652511597,
-1.4756426811218262
],
[
1.270626187324524,
2.692455291748047,
-2.475229024887085
],
[
3.3659446239471436,
3.5138909816741943,
1.1689977645874023
],
[
-0.6511200070381165,
-1.4534657001495361,
-0.945798933506012
],
[
0.15819968283176422,
-2.605668544769287,
1.1637476682662964
],
[
-1.3008748292922974,
-2.2206485271453857,
2.0341100692749023
],
[
-1.5803645849227905,
-3.109173536300659,
0.4209505319595337
],
[
-3.5459601879119873,
-2.1872987747192383,
-0.9400407075881958
],
[
-2.526038885116577,
-1.3325715065002441,
-2.1484761238098145
],
[
-5.03845739364624,
-0.5554380416870117,
-2.173649311065674
],
[
-3.954068899154663,
0.7356598377227783,
-1.9641460180282593
],
[
-2.5357604026794434,
0.07316628843545914,
1.8122531175613403
],
[
-3.5059926509857178,
-1.2741152048110962,
1.4240038394927979
],
[
-3.487483501434326,
1.7212491035461426,
0.49816495180130005
],
[
-4.710259437561035,
1.1640701293945312,
1.5932917594909668
],
[
-7.00251579284668,
0.06951795518398285,
0.9577668905258179
],
[
-6.8885698318481445,
-0.5744583010673523,
-0.8872113823890686
]
] |
[
false,
false,
false
] |
C18H22F2N4O
|
C18F2H22N4O
|
A22B18C4D2E
|
[
"C",
"F",
"H",
"N",
"O"
] |
[
0.3829787234042553,
0.0425531914893617,
0.46808510638297873,
0.0851063829787234,
0.02127659574468085
] |
[
6,
6,
6,
9,
6,
6,
9,
6,
6,
8,
6,
7,
6,
7,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 47
| 5
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_047__ix_211"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/3650/MD_3773301452571701451553650.json
| null |
{"cm5-atomic-charges": [-0.09640400111675262, -0.11485599726438522, 0.06218399852514267, -0.09063299745321274, -0.1170860007405281, 0.07095599919557571, -0.036281999200582504, -0.0408799983561039, 0.09257099777460098, -0.4452030062675476, -0.030307000502943993, -0.1974799931049347, 0.1864520013332367, -0.40413400530815125, 0.16419200599193573, -0.27383700013160706, 0.006264999974519014, -0.23290500044822693, -0.41073399782180786, -0.05640200152993202, -0.165926992893219, -0.06499999761581421, -0.1591159999370575, -0.026135999709367752, -0.21309199929237366, 0.11416099965572357, 0.11931300163269043, 0.1331930011510849, 0.3206369876861572, 0.13245099782943726, 0.12635299563407898, 0.14288300275802612, 0.14924800395965576, 0.10950499773025513, 0.08814900368452072, 0.08846200257539749, 0.07823099941015244, 0.1031859964132309, 0.11048100143671036, 0.08309700340032578, 0.10536400228738785, 0.11504899710416794, 0.09669599682092667, 0.09803199768066406, 0.0926939994096756, 0.09974399954080582, 0.08688999712467194, 2.2000000171829015e-05], "hirshfeld-atomic-charges": [-0.044231001287698746, -0.06956499814987183, 0.08576200157403946, -0.1055700033903122, -0.07317700237035751, 0.09442999958992004, -0.04557200148701668, -0.03848600015044212, 0.07777699828147888, -0.24625200033187866, 0.0050130002200603485, -0.0027069998905062675, 0.06360000371932983, -0.24874599277973175, 0.06548000127077103, -0.1529950052499771, 0.011912999674677849, -0.11078500002622604, -0.14530900120735168, -0.0005699999746866524, -0.06122399866580963, -0.013015000149607658, -0.06621000170707703, -0.00595800019800663, -0.12701299786567688, 0.05443599820137024, 0.07131099700927734, 0.08143399655818939, 0.12703800201416016, 0.07260599732398987, 0.04393700137734413, 0.08655700087547302, 0.07942699640989304, 0.026134999468922615, 0.03959399834275246, 0.04215199872851372, 0.031127000227570534, 0.03818799927830696, 0.04523700103163719, 0.026551000773906708, 0.038759998977184296, 0.03964700177311897, 0.03186099976301193, 0.04637699946761131, 0.035948000848293304, 0.05327799916267395, 0.041829999536275864, 2.2000000171829015e-05], "hirshfeld-atomic-dipoles": [[-0.05627400055527687, -0.021730000153183937, -0.060965001583099365], [0.006874000187963247, -0.01192499976605177, -0.060527998954057693], [0.14372600615024567, -0.06519600003957748, -0.02115900069475174], [-0.04957899823784828, 0.02173900045454502, 0.012134999968111515], [0.04374299943447113, -0.037491001188755035, 0.06711699813604355], [-0.028713999316096306, 0.047269999980926514, 0.1197419986128807], [-0.017474999651312828, -0.008324000053107738, -0.03615700080990791], [-0.06100599840283394, 0.02639699913561344, 0.020388999953866005], [-0.006498000118881464, 0.018557000905275345, 0.03717000037431717], [0.053676001727581024, 0.014821000397205353, -0.0652960017323494], [0.024275999516248703, 0.039997000247240067, -0.0252470001578331], [-0.043939001858234406, -0.044704001396894455, 0.02093599922955036], [-0.02568800002336502, -0.029299000278115273, -0.07371699810028076], [-0.1020980030298233, -0.09116200357675552, 0.08976700156927109], [0.05603700131177902, 0.028943000361323357, 0.061932001262903214], [-0.004395999945700169, -0.005626999773085117, -0.11720400303602219], [-0.0609310008585453, 0.004892999771982431, 0.010537000373005867], [0.0017610000213608146, 0.02187800034880638, -0.014240999706089497], [-0.026851000264286995, -0.09635300189256668, 0.05363199859857559], [-0.008879000321030617, -0.019585000351071358, -0.014258000068366528], [0.03274200111627579, 0.021953999996185303, 0.01665000058710575], [0.010855999775230885, -0.014608999714255333, -0.022924000397324562], [0.018995000049471855, 0.007559000048786402, 0.010080999694764614], [0.10229799896478653, 0.018262000754475594, -0.019540000706911087], [-0.10054299980401993, -0.01345799956470728, 0.041081998497247696], [-0.0896880030632019, 0.03311700001358986, -0.12110599875450134], [0.08195199817419052, -0.006575999781489372, -0.14573200047016144], [0.11511600017547607, 0.010716999880969524, 0.1317880004644394], [0.06694599986076355, 0.05493900179862976, 0.03923400118947029], [-0.09223899990320206, 0.07396599650382996, 0.08335699886083603], [-0.021564999595284462, -0.016707999631762505, -0.1575320065021515], [-0.05989700183272362, 0.015213999897241592, -0.14776299893856049], [0.12818899750709534, 0.06466999650001526, 0.10019300132989883], [0.048034001141786575, -0.04436200112104416, -0.11326000094413757], [0.12198399752378464, -0.04743700101971626, 0.05012999847531319], [-0.036827001720666885, -0.014991000294685364, 0.14842399954795837], [-0.0830100029706955, -0.08831900358200073, -0.06632599979639053], [-0.04320500046014786, -0.13058599829673767, 0.03888300061225891], [0.08635000139474869, -0.014759000390768051, -0.11841599643230438], [-0.08566199988126755, -0.0585159994661808, -0.09365399926900864], [0.045972999185323715, 0.13336700201034546, -0.08566100150346756], [0.03381500020623207, 0.06566999852657318, 0.12830199301242828], [-0.0504629984498024, -0.10928100347518921, 0.06415800005197525], [0.06684800237417221, 0.1198510006070137, -0.010192000307142735], [-0.0839420035481453, 0.06000100076198578, 0.10381200164556503], [-0.09275499731302261, 0.010143999941647053, 0.13371799886226654], [-0.06576699763536453, -0.06933499872684479, -0.11465000361204147], [-0.10769899934530258, -0.14640900492668152, -0.122359998524189]], "hash": "3773301452571701451553650154744078153116764188756209588760155751420418867369072504227561786982156771880482681967080284512125766879494144459247702669562527", "id": "MD_3773301452571701451553650"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000904294067507627803061
|
10009042940675076278030619644057652550102257889357840180689472008488838143486115483791069414223940012469761633750126183922825972762530665508884804068602414
| 2025-04-16T18:07:48
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -30,065.488249
|
[
[
1.6064032769695327,
-0.9265352988922937,
-0.7816209126855354
],
[
0.44640115002341657,
-1.3481021922559917,
-0.24388168997386253
],
[
-0.03072809134733536,
-0.23868042993160762,
1.4444592358222936
],
[
0.7372652174371097,
0.07233690455646995,
0.5978054156832046
],
[
-0.1466879105067276,
0.037811709391171566,
-0.5034152096025504
],
[
-1.2281311371650558,
1.4274007410279455,
-0.034642417260258615
],
[
0.27134620212849714,
-0.5892211748915728,
-0.070649164883339
],
[
-1.933733996442214,
1.741916833833409,
1.129032533500862
],
[
-0.16798680149500786,
-0.44507568250409746,
-1.2605699412325617
],
[
-0.010017137875345588,
0.04977107156514966,
-0.19964736033191507
],
[
0.4558692892537086,
0.21837752760488452,
-0.07687052071456013
]
] |
[] | null | null | null | null | null | null | 2.836955
| 1.257527
| null |
CO_3993452062733242879043543
|
3993452062733242879043543683890850303094262568381153557491915288222994519287551380724940645848810672023381801152932157224268521442796410155814613714659430
|
8521544601800890412375976021890822680439168255770549081994601542306915168383262212897712325944069159658253539479117856832772690132818242075615763196872170
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.9533843994140625,
1.4764313697814941,
-0.5062359571456909
],
[
0.7734866142272949,
0.9818153977394104,
-0.057605989277362823
],
[
-0.4229257106781006,
1.6393072605133057,
0.42090752720832825
],
[
-0.9478641748428345,
0.15957953035831451,
0.6324253678321838
],
[
-2.260441303253174,
-0.3957071900367737,
-0.38088688254356384
],
[
0.49469879269599915,
-0.29814043641090393,
0.21932783722877502
],
[
1.4133132696151733,
-1.6221766471862793,
0.08577178418636322
],
[
2.5173709392547607,
0.6623657941818237,
-0.8581090569496155
],
[
-0.26708921790122986,
2.1703884601593018,
1.4171781539916992
],
[
-0.9612970948219299,
2.2592263221740723,
-0.2913326621055603
],
[
-1.2594308853149414,
-0.09876900166273117,
1.652156949043274
]
] |
[
false,
false,
false
] |
C3H4ClNOS
|
C3ClH4NOS
|
A4B3CDEF
|
[
"C",
"Cl",
"H",
"N",
"O",
"S"
] |
[
0.2727272727272727,
0.09090909090909091,
0.36363636363636365,
0.09090909090909091,
0.09090909090909091,
0.09090909090909091
] |
[
8,
7,
6,
6,
17,
6,
16,
1,
1,
1,
1
] | 11
| 6
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_011__ix_1308"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/3861/MD_5253924466784861059693861.json
| null |
{"cm5-atomic-charges": [-0.26713499426841736, -0.21058399975299835, -0.012943999841809273, 0.0021180000621825457, -0.09653300046920776, 0.10650499910116196, -0.2569440007209778, 0.35687801241874695, 0.12209100276231766, 0.12984499335289001, 0.12666399776935577, -3.9999998989515007e-05], "hirshfeld-atomic-charges": [-0.16295599937438965, 0.0046629998832941055, 0.021385999396443367, 0.040766000747680664, -0.08973900228738785, 0.053001001477241516, -0.26756399869918823, 0.201337993144989, 0.06476400047540665, 0.06644800305366516, 0.06785400211811066, -3.9999998989515007e-05], "hirshfeld-atomic-dipoles": [[-0.04556500166654587, -0.14598999917507172, -0.0015369999455288053], [0.11813200265169144, 0.1204100027680397, -0.042826998978853226], [0.01158399973064661, 0.06636299937963486, -0.009248999878764153], [-0.04811700060963631, -0.0032689999788999557, -0.00266400002874434], [-0.024692000821232796, -0.02319600060582161, -0.0028540000785142183], [-0.0466650016605854, 0.03710800036787987, 0.022753000259399414], [0.03723999857902527, -0.024901000782847404, -0.009375999681651592], [0.12793700397014618, -0.07950399816036224, -0.0886560007929802], [0.014673000201582909, 0.07430300116539001, 0.13481299579143524], [-0.0778919979929924, 0.10725300014019012, -0.09912499785423279], [-0.05189799889922142, -0.03880799934267998, 0.16240400075912476], [0.014736000448465347, 0.08976799994707108, 0.06368300318717957]], "hash": "5253924466784861059693861958001836128492578249157477475223530781234616119721820424160729809122028605432639513877047068765744746633137206068236847589879398", "id": "MD_5253924466784861059693861"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000925574582235500331202
|
10009255745822355003312027998863343998399840934096763109095131983238998711071716755108467611663399276790781003395976073561452032448990269629706542669844391
| 2025-04-16T20:48:21
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -25,214.601406
|
[
[
1.0275260808070792,
0.3108278100178235,
-1.2849020600499839
],
[
-0.7149207170193701,
-1.6223777176434573,
2.3912401121296685
],
[
1.8144493197362968,
-0.18899085692977657,
1.6548601109452798
],
[
2.8524363099278074,
-0.9905450757831549,
-0.8484014950094054
],
[
1.4630527812567742,
0.34733931844003274,
-1.8877690474850055
],
[
-2.7764831842044995,
1.879643203245885,
0.8959614044613535
],
[
3.370262627247001,
-0.9108260429555141,
-0.321643211384593
],
[
-0.7387892187131943,
-0.07236253857420906,
0.20793273610011884
],
[
1.060118460897817,
1.7719548847931916,
0.25856761260732486
],
[
-3.441480340198524,
-0.9343901802864645,
-0.8954311363573759
],
[
0.8789524797497513,
1.8251499699094698,
1.0135040323492905
],
[
0.5482995003447995,
-3.077034806889597,
-0.008211608275114048
],
[
-1.0444276543578876,
3.2429232682612428,
2.4799158202765677
],
[
2.688996144340384,
1.6918464885957596,
0.5218388583935083
],
[
-2.3650914373146783,
0.08658090964882473,
0.6723617598724452
],
[
0.8249051237322705,
0.5784274160864931,
-1.2856093207193495
],
[
1.160064114892127,
-0.9096899858648476,
-0.9546038260531509
],
[
0.6187112179427142,
-1.969303217125841,
-1.3930738135223426
],
[
-0.8689575696912584,
4.379681638748636,
1.2234478287338262
],
[
0.5148482602825554,
-2.6880479264385286,
0.5181477625797003
],
[
-4.735275313641289,
-0.5034637152970167,
-1.2419686916543415
],
[
4.233114358913622,
-3.9544566962929606,
-0.34409463213929886
],
[
-0.45858403690398014,
1.037903258313498,
-1.4042065039668121
],
[
-2.174896199703702,
0.6407959062498643,
0.2427316437800898
],
[
-1.36113466372448,
-0.414660077815914,
1.0881408645665485
],
[
0.1121795934984379,
-0.48063360039789593,
0.25141347883995024
],
[
-0.17704398547897512,
-1.0277295310239944,
1.312585684134794
],
[
-0.005687110526394435,
-0.8186807331273229,
-1.7852566971816322
],
[
0.1298027336039442,
0.9336340591265394,
-0.6287329404488275
],
[
-1.3857738332180538,
-0.3761743065326762,
0.274661568879527
],
[
0.7304160815970612,
-0.789180502359789,
-0.061594515157180826
],
[
0.4390329981840629,
0.10004044157201497,
-0.5372379718596095
],
[
0.15816751550268593,
0.6381680329572889,
1.2435586850037752
],
[
-0.9518495946662134,
0.15334652084468756,
-1.6538323173482183
],
[
-0.6428244275705858,
0.06939643056314125,
0.04483985253156642
],
[
0.6621838764001345,
1.3847441135850576,
0.1173735928920697
],
[
-0.9021943608576958,
-1.3102439285488667,
-1.6147311522411951
],
[
-0.09065064892189145,
-0.8094631813091954,
-0.7922366145369472
],
[
-0.422328843316584,
-0.6964683297448568,
0.6592646141446681
],
[
0.23586426128381563,
-0.37925041400394827,
0.9710459893483243
],
[
0.5157643944805476,
1.3643654369498421,
-0.30210593368457916
],
[
-0.6156607825030483,
0.016496619743757747,
0.8274301568429523
],
[
-0.3536883185014541,
0.25732567422539393,
-0.21699351873017503
],
[
0.2837950086809703,
2.09137618564365,
-0.23124248463219113
],
[
-0.14912143156792254,
-0.7563190854600365,
0.15272370164552143
],
[
0.05392019329626441,
0.8783246934052794,
0.6703315659415695
]
] |
[] | null | null | null | null | null | null | 5.80305
| 2.129789
| null |
CO_2726631932555751002517492
|
2726631932555751002517492272430305024348576172109068608105751439686296141085406740160092519036945396069190620799385530797124016685176346942226651794831789
|
8580170719452441179257820338324394566226215811631724872554108079876213465985978352086361988485515567778258082971327266581631389664854467416882920981715482
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.011935710906982,
-1.234063744544983,
2.263681411743164
],
[
3.9946250915527344,
-0.7183079719543457,
1.1381317377090454
],
[
3.6276230812072754,
-0.1787259727716446,
-0.22271648049354553
],
[
4.281714916229248,
-0.9042392373085022,
-1.2093862295150757
],
[
3.9751529693603516,
1.3260645866394043,
-0.13557939231395721
],
[
2.6658201217651367,
2.0338377952575684,
0.04916590452194214
],
[
1.5167983770370483,
0.8805035352706909,
0.2792642414569855
],
[
2.14387583732605,
-0.3476850986480713,
-0.5024644136428833
],
[
1.93184232711792,
-0.3526857793331146,
-2.032435178756714
],
[
0.09762582927942276,
0.9544960260391235,
-0.07372912019491196
],
[
-0.6171167492866516,
-0.4319246709346771,
0.413899302482605
],
[
0.06885000318288803,
-1.606824278831482,
-0.24851097166538239
],
[
1.5942631959915161,
-1.6660058498382568,
0.1096881628036499
],
[
-2.1587276458740234,
-0.31969642639160156,
0.23838470876216888
],
[
-2.835103988647461,
0.9039531350135803,
0.17070594429969788
],
[
-2.129906415939331,
2.2074220180511475,
-0.005462528206408024
],
[
-0.7221358418464661,
2.1137990951538086,
0.5503431558609009
],
[
-4.255053520202637,
0.8575344681739807,
0.21574056148529053
],
[
-4.916411876678467,
-0.41170790791511536,
-0.04673346132040024
],
[
-6.274691104888916,
-0.3377912640571594,
-0.3223957419395447
],
[
-4.184603214263916,
-1.5441324710845947,
0.09737374633550644
],
[
-2.8944272994995117,
-1.438384771347046,
0.24709534645080566
],
[
4.235257148742676,
-1.79103422164917,
3.2093725204467773
],
[
5.276872158050537,
-1.0427350997924805,
-1.0722888708114624
],
[
4.590278148651123,
1.6326146125793457,
-1.0687472820281982
],
[
4.648487091064453,
1.593233346939087,
0.6785443425178528
],
[
2.4705357551574707,
2.7376439571380615,
-0.840476393699646
],
[
2.672701358795166,
2.679952621459961,
1.01801598072052
],
[
1.581299901008606,
0.5225419998168945,
1.3467164039611816
],
[
0.9500159621238708,
-0.32370802760124207,
-2.433952569961548
],
[
2.2866127490997314,
0.6207548975944519,
-2.4447340965270996
],
[
2.4180383682250977,
-1.2381930351257324,
-2.415614604949951
],
[
-0.046841856092214584,
0.9097521901130676,
-1.2054131031036377
],
[
-0.3207915127277374,
-0.5111558437347412,
1.5459048748016357
],
[
0.06821834295988083,
-1.5477402210235596,
-1.3394579887390137
],
[
-0.4387136697769165,
-2.6166648864746094,
-0.04367385804653168
],
[
1.773451566696167,
-1.398293375968933,
1.2296491861343384
],
[
2.218510627746582,
-2.521623373031616,
-0.05868818610906601
],
[
-2.612063407897949,
3.158724546432495,
0.27930885553359985
],
[
-2.0642800331115723,
2.381382465362549,
-1.1289552450180054
],
[
-0.17335845530033112,
2.9999213218688965,
0.3535800576210022
],
[
-0.625488817691803,
1.961187720298767,
1.613208293914795
],
[
-4.815511226654053,
1.7742879390716553,
0.26873940229415894
],
[
-6.583560466766357,
-1.3049672842025757,
-0.26596689224243164
],
[
-4.662816524505615,
-2.476463556289673,
-0.13023409247398376
],
[
-2.39259672164917,
-2.4279704093933105,
0.12436213344335556
]
] |
[
false,
false,
false
] |
C20H24O2
|
C10H12O
|
A12B10C
|
[
"C",
"H",
"O"
] |
[
0.43478260869565216,
0.5217391304347826,
0.043478260869565216
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 46
| 3
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_046__ix_304"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/4428/MD_1844737217743785814844428.json
| null |
{"cm5-atomic-charges": [-0.16831299662590027, -0.06058400124311447, 0.10592199862003326, -0.415897011756897, -0.169405996799469, -0.15416300296783447, -0.08531899750232697, -0.018025999888777733, -0.2599720060825348, -0.08872000128030777, -0.0659400001168251, -0.17004500329494476, -0.1709109991788864, -0.03422100096940994, -0.00887100026011467, -0.15046800673007965, -0.18144699931144714, -0.12227199971675873, 0.08340399712324142, -0.39559200406074524, -0.14496099948883057, -0.10699500143527985, 0.15489499270915985, 0.3422729969024658, 0.09090600162744522, 0.09477700293064117, 0.08555500209331512, 0.08275199681520462, 0.09090100228786469, 0.08957599848508835, 0.0860539972782135, 0.09982199966907501, 0.08954200148582458, 0.08559300005435944, 0.08969800174236298, 0.08035600185394287, 0.07721000164747238, 0.09993100166320801, 0.09969200193881989, 0.09513399749994278, 0.09002800285816193, 0.09401000291109085, 0.10885400325059891, 0.34310001134872437, 0.10907799750566483, 0.10310599952936172, 4.600000102072954e-05], "hirshfeld-atomic-charges": [-0.12160199880599976, -0.0534139983355999, 0.0978889986872673, -0.22328099608421326, -0.07477399706840515, -0.06302499771118164, -0.027643999084830284, 0.004085000138729811, -0.11108999699354172, -0.028557000681757927, -0.01319700013846159, -0.06929799914360046, -0.07089000195264816, -0.024925999343395233, 0.0024500000290572643, -0.05373400077223778, -0.0699549987912178, -0.07304099947214127, 0.07364500313997269, -0.21806399524211884, -0.08973400294780731, -0.05663599818944931, 0.10825899988412857, 0.1892859935760498, 0.041085999459028244, 0.03743499889969826, 0.03789699822664261, 0.03649099916219711, 0.030702000483870506, 0.03245500102639198, 0.033135998994112015, 0.03796299919486046, 0.032186999917030334, 0.03377800062298775, 0.02991900034248829, 0.0317550003528595, 0.022499000653624535, 0.04091800004243851, 0.04672899842262268, 0.04389899969100952, 0.029570000246167183, 0.03499399870634079, 0.04914100095629692, 0.18950800597667694, 0.048211000859737396, 0.04701999947428703, 4.600000102072954e-05], "hirshfeld-atomic-dipoles": [[-0.0029329999815672636, -0.12100800126791, 0.25256600975990295], [-0.017813000828027725, 0.11892099678516388, -0.23293599486351013], [0.04793199896812439, -0.03794199973344803, -0.04817499965429306], [0.04475099965929985, 0.041985999792814255, 0.08827300369739532], [-0.0020840000361204147, 0.0062500000931322575, 0.005739999935030937], [0.003667999990284443, -0.0195700004696846, -0.005375999957323074], [-0.004155999980866909, 0.05643099918961525, -0.009188000112771988], [-0.011901999823749065, 0.0011139999842271209, -0.021662000566720963], [-0.02166000008583069, -0.014928000047802925, 0.007362000178545713], [0.00039900001138448715, 0.019311999902129173, 0.011703000403940678], [-0.03209799900650978, -0.005615000147372484, -0.021508000791072845], [0.0042929998598992825, 0.011644000187516212, 0.014499999582767487], [-0.018131999298930168, -0.05050500109791756, -0.052379999309778214], [0.07390300184488297, 0.015658000484108925, -0.004153000190854073], [0.0510299988090992, 0.05716000124812126, -0.004889000207185745], [-0.013307999819517136, 0.0032480000518262386, 0.02528899908065796], [-0.0265050008893013, 0.0035780000034719706, 0.004490000195801258], [-0.040713999420404434, 0.039615001529455185, 0.016719000414013863], [-0.13930900394916534, -0.0020290000829845667, -0.04783700034022331], [0.06454700231552124, -0.10318800061941147, 0.028766000643372536], [-0.03916399925947189, -0.08274500072002411, 0.00596599979326129], [0.032517001032829285, -0.047242000699043274, 0.032986998558044434], [0.04093699902296066, -0.10068199783563614, 0.16309300065040588], [0.20838099718093872, -0.03627600148320198, 0.009119999594986439], [0.0838870033621788, 0.046806998550891876, -0.1052820011973381], [0.0952410027384758, 0.05673300102353096, 0.10734099894762039], [-0.01343700010329485, 0.09163299947977066, -0.11356300115585327], [0.006308999843895435, 0.07444699853658676, 0.12314099818468094], [-0.0012039999710395932, -0.029025999829173088, 0.11955700069665909], [-0.12709200382232666, 0.007124000228941441, -0.08388300240039825], [0.023886000737547874, 0.12511099874973297, -0.05932600051164627], [0.03614899888634682, -0.1356540024280548, -0.06713200360536575], [-0.019917000085115433, -0.003278000047430396, -0.12507900595664978], [0.0299529992043972, -0.013212000019848347, 0.12340299785137177], [-0.002896999940276146, -0.007141999900341034, -0.13670499622821808], [-0.049274999648332596, -0.12449000030755997, 0.017754999920725822], [0.0072929998859763145, 0.0236239992082119, 0.10454300045967102], [0.08327499777078629, -0.13175299763679504, -0.020896999165415764], [-0.05610400065779686, 0.14030399918556213, 0.030122999101877213], [0.00228599994443357, 0.032356999814510345, -0.13771100342273712], [0.06890500336885452, 0.12576299905776978, -0.026102999225258827], [0.019229000434279442, -0.012694000266492367, 0.1441980004310608], [-0.08367100358009338, 0.14105699956417084, 0.012796999886631966], [-0.07920899987220764, -0.18763700127601624, 0.009321000427007675], [-0.06436499953269958, -0.13695700466632843, -0.03674999997019768], [0.0384490005671978, -0.13057300448417664, -0.02268099971115589], [0.20026999711990356, -0.29426899552345276, 0.0755390003323555]], "hash": "1844737217743785814844428851715403340751665411125462347578195068232672741495949753462864655245098325195349993249666153400671260585367532411457806343206242", "id": "MD_1844737217743785814844428"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000915464226975679363424
|
10009154642269756793634245938318429157619526195889831867708310954673563014327644231065796048323126002456139280395572436557263920088906966642117122748960853
| 2025-04-16T17:03:14
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -9,966.539384
|
[
[
-0.2301648928691808,
0.17148942455555263,
0.6323937265392388
],
[
-1.826032702589538,
0.5564748132963537,
-0.12203482793778199
],
[
0.41128485189543307,
0.3444952222711844,
-1.2928444240237251
],
[
1.1163531348303382,
-1.3949550437791989,
0.470047650733163
],
[
-1.6631084105217364,
1.9835767653286054,
-1.5000358136869458
],
[
1.776636976780673,
-1.1740810948342972,
-1.0406696541379192
],
[
-0.10475375561570442,
0.18584045769083052,
0.6785854915703623
],
[
-0.8040540107562814,
1.9819880897932325,
-0.5160564423504691
],
[
0.015248142976679306,
-1.2125977587202281,
-0.6172272579400135
],
[
0.4604181806507432,
0.4064651243663392,
-0.17491780653357963
],
[
0.5945574095047408,
0.1597254758334125,
0.35210281078834255
],
[
-0.13269186353406037,
0.3470859180017002,
0.1286702498167886
],
[
0.13029519058140987,
-0.73439511978314,
0.9330228975132951
],
[
-0.6565335965592621,
0.7068638552778135,
0.22825373302759897
],
[
0.24460889525218577,
-0.9782353746418235,
0.620577546763653
],
[
0.7287497057172609,
-0.34674805075059,
0.8610105426831485
],
[
-1.0817213867954558,
0.36344115625402124,
-0.622134544076412
],
[
0.3583155691499463,
0.3286033730592586,
1.1310510191606593
],
[
-0.24262092205640992,
-1.047925436986017,
-0.7552628574903568
],
[
0.3162786944542754,
-0.15452645860931868,
0.7584931745493131
],
[
0.5889348037591438,
-0.49258516022564425,
-0.15302522763964896
]
] |
[] | null | null | null | null | null | null | 2.991758
| 1.297336
| null |
CO_7097681187328568889338873
|
7097681187328568889338873862570027943611683907246138584942946425866691540498627603761357551304835627459705660211520232928221969009648164160890381927328981
|
5002333794576124899679106336824057199320962164058012107191074332972037072068708130927958730197528519547534091952826467088892413350623272987210403695192692
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9334664344787598,
0.27806979417800903,
-0.4774177670478821
],
[
-1.5972968339920044,
-0.21428020298480988,
-0.33831945061683655
],
[
-1.029575228691101,
0.2728695869445801,
0.8657441735267639
],
[
0.4053845703601837,
-0.18164750933647156,
0.7753582000732422
],
[
0.7009467482566833,
-1.6141680479049683,
0.18349744379520416
],
[
1.8079254627227783,
-0.8830992579460144,
-0.5770965218544006
],
[
1.171669363975525,
0.3839651942253113,
-0.3226924240589142
],
[
1.8466843366622925,
1.6272251605987549,
-0.11318890750408173
],
[
-2.9972708225250244,
1.3719720840454102,
-0.14539338648319244
],
[
-3.6431527137756348,
-0.3094220459461212,
0.16260585188865662
],
[
-3.304689407348633,
0.15628567337989807,
-1.5149413347244263
],
[
-1.5296045541763306,
-0.15282273292541504,
1.7460911273956299
],
[
-1.102880835533142,
1.3939303159713745,
0.7655404210090637
],
[
1.0168911218643188,
-0.18786941468715668,
1.7053183317184448
],
[
0.9381694793701172,
-2.377811908721924,
0.8767008781433105
],
[
-0.12591123580932617,
-1.8402471542358398,
-0.5382122993469238
],
[
2.835639715194702,
-1.0395352840423584,
-0.08576710522174835
],
[
1.856561541557312,
-1.1506593227386475,
-1.6804792881011963
],
[
2.575303554534912,
1.8267090320587158,
0.7354002594947815
],
[
2.2403059005737305,
1.9639475345611572,
-1.1002862453460693
],
[
1.029929280281067,
2.3765103816986084,
0.09744544327259064
]
] |
[
false,
false,
false
] |
C6H13NO
|
C6H13NO
|
A13B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.2857142857142857,
0.6190476190476191,
0.047619047619047616,
0.047619047619047616
] |
[
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_021__ix_5852"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/9179/MD_1109354814602803208159179.json
| null |
{"cm5-atomic-charges": [-0.13086199760437012, -0.28026700019836426, -0.05428500100970268, 0.011698000133037567, -0.16951699554920197, -0.049795001745224, -0.42559999227523804, -0.12652899324893951, 0.08862999826669693, 0.08594600111246109, 0.10634899884462357, 0.10305900126695633, 0.10001800209283829, 0.09280899912118912, 0.09734000265598297, 0.10220199823379517, 0.08164799958467484, 0.09194400161504745, 0.07976999878883362, 0.1019660010933876, 0.09340900182723999, -6.900000153109431e-05], "hirshfeld-atomic-charges": [-0.01795100048184395, -0.1741340011358261, 0.016736000776290894, 0.013055999763309956, -0.07534799724817276, -0.015963999554514885, -0.15818899869918823, -0.053213998675346375, 0.03586700186133385, 0.031230000779032707, 0.050675999373197556, 0.04081299901008606, 0.03621000051498413, 0.026403000578284264, 0.03861299902200699, 0.03876199945807457, 0.02644900046288967, 0.03508000075817108, 0.028206000104546547, 0.04260899871587753, 0.034021999686956406, -6.900000153109431e-05], "hirshfeld-atomic-dipoles": [[0.05789799988269806, -0.0232900008559227, -0.01549800019711256], [-0.040546998381614685, 0.04898500069975853, 0.073062002658844], [-0.027576999738812447, -0.025891000404953957, -0.016877999529242516], [-0.029201999306678772, 0.03964199870824814, 0.02318199910223484], [0.01026500016450882, -0.05189799889922142, 0.019245000556111336], [0.020679999142885208, 0.015367000363767147, -0.024157000705599785], [0.08680500090122223, 0.011137000285089016, 0.07406800240278244], [0.010444999672472477, -0.047933999449014664, 0.003381999908015132], [-0.022074000909924507, 0.12612099945545197, 0.03269499912858009], [-0.09843499958515167, -0.07058999687433243, 0.06805700063705444], [-0.06323699653148651, -0.018226999789476395, -0.1439490020275116], [-0.05478699877858162, -0.060426000505685806, 0.12024199962615967], [-0.0013589999871328473, 0.12912899255752563, -0.010188000276684761], [0.07129500061273575, -0.013555999845266342, 0.10500100255012512], [0.03508400171995163, -0.11679200083017349, 0.10614100098609924], [-0.08191800117492676, -0.050992999225854874, -0.1001330018043518], [0.10974200069904327, -0.027660999447107315, 0.052087001502513885], [-0.004031000193208456, -0.03673899918794632, -0.1353600025177002], [0.07772599905729294, 0.0449489988386631, 0.09515500068664551], [0.04401100054383278, 0.04546099901199341, -0.135903999209404], [-0.09228099882602692, 0.0944880023598671, 0.023101000115275383], [0.008503000251948833, 0.011282999999821186, 0.21334999799728394]], "hash": "11093548146028032081591798901266594790659057678555138444680980479776369182644207593649249892585238690401238182995316267993925348420011057145406766380578907", "id": "MD_1109354814602803208159179"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000959305559088031878238
|
10009593055590880318782385703047841841267375528924950932114026451969322541687436878000902137913824402215943074453604375865978255622705993306955392989127476
| 2025-04-16T16:45:11
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -32,264.171787
|
[
[
-0.019194804435335635,
-0.11614438915562951,
0.35034897767155004
],
[
-0.9969289725746077,
-0.1887498743547086,
-0.5833834106579826
],
[
1.482533823776004,
-0.33537648116503394,
-0.4376039302055075
],
[
-1.1154859118080618,
-1.5231714587075325,
-0.6659180545966975
],
[
1.6952809147786614,
-0.8699672180024065,
-0.6978842702679611
],
[
-0.8609719205941376,
2.276782892439163,
-1.657679422072755
],
[
-2.179286953413448,
-1.9530951178819167,
0.5530951777672849
],
[
-1.2262703837112972,
-1.8217974509389585,
0.8820225810300159
],
[
-0.6407228182546496,
0.10718753643832478,
0.809187555429877
],
[
1.2138381258623174,
1.2925122335101074,
-1.6852223441640035
],
[
0.45785052132371223,
1.2680221797460216,
1.0251841224805274
],
[
-0.029935277302156612,
-0.3072803559366356,
-0.9090289500579202
],
[
-0.031434243278909445,
2.411411790587036,
1.72059602151508
],
[
0.5519297232860328,
0.9981896137791698,
0.22586567655149942
],
[
-0.09440438525309612,
-0.14768122552629612,
-0.5262897246984867
],
[
-0.5618599590852374,
-1.8366520537721949,
1.0255902119518587
],
[
0.34705264319666657,
-0.14602932025858595,
0.472430258554973
],
[
1.6654637497295204,
0.6017229220896783,
-0.653791124128559
],
[
-0.2184201538212337,
-0.4410635975961879,
0.3254103602752524
],
[
0.5609665318372149,
0.7311794507343203,
0.42707018625164217
]
] |
[] | null | null | null | null | null | null | 2.978219
| 1.626757
| null |
CO_1244579271339455867536104
|
12445792713394558675361043538182636234201306466746554647271976243713352237459195147549503237778472921859503161164500664776066549716904790565366312702438464
|
7467231723148971880161553535112070263025613000898970649785727204281132052628208715283764700200900886599810533854492791509397088079052542580449870874055877
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.745436906814575,
-0.47568055987358093,
-0.2645794153213501
],
[
2.2838244438171387,
-1.0745919942855835,
0.6246487498283386
],
[
1.1137539148330688,
-0.1441628336906433,
0.29776546359062195
],
[
0.20052561163902283,
-0.44084975123405457,
-0.629461407661438
],
[
-0.8250356912612915,
0.7073676586151123,
-0.8050742149353027
],
[
-0.022571921348571777,
1.8953555822372437,
-0.11984279006719589
],
[
0.9790060520172119,
1.2813647985458374,
0.8447409272193909
],
[
-2.4064714908599854,
0.6345295310020447,
0.03263995423913002
],
[
-2.921971559524536,
-1.059360384941101,
-0.2657407820224762
],
[
-3.961338520050049,
-1.4972188472747803,
0.3851538896560669
],
[
2.054229974746704,
-2.1034481525421143,
0.18326425552368164
],
[
2.508371114730835,
-1.0708959102630615,
1.7193355560302734
],
[
0.15472067892551422,
-1.4480799436569214,
-1.2693909406661987
],
[
-1.099394679069519,
0.6945691704750061,
-1.8755747079849243
],
[
-0.6883694529533386,
2.5263795852661133,
0.5032456517219543
],
[
0.42697131633758545,
2.674351930618286,
-0.8702017068862915
],
[
1.8767774105072021,
1.880689263343811,
0.9243797063827515
],
[
0.34441110491752625,
1.1374911069869995,
1.7968701124191284
],
[
-4.524209499359131,
-0.808189868927002,
1.0218331813812256
],
[
-4.377574443817139,
-2.4968347549438477,
0.11445126682519913
]
] |
[
false,
false,
false
] |
C7H10ClNS
|
C7ClH10NS
|
A10B7CDE
|
[
"C",
"Cl",
"H",
"N",
"S"
] |
[
0.35,
0.05,
0.5,
0.05,
0.05
] |
[
17,
6,
6,
6,
6,
6,
6,
16,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 5
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_020__ix_7720"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/2217/MD_4239063334416211220082217.json
| null |
{"cm5-atomic-charges": [-0.15647900104522705, -0.07957199960947037, -0.03488700091838837, -0.10294099897146225, -0.08923300355672836, -0.1524139940738678, -0.15865400433540344, 0.05891599878668785, -0.3581410050392151, -0.00394000019878149, 0.11283600330352783, 0.11464700102806091, 0.1118680015206337, 0.10498400032520294, 0.08789800107479095, 0.09387700259685516, 0.11015000194311142, 0.09599199891090393, 0.1158209964632988, 0.12948399782180786, 0.00021399999968707561], "hirshfeld-atomic-charges": [-0.14919400215148926, 0.008469000458717346, -0.018515000119805336, -0.059790998697280884, -0.02586499974131584, -0.05717900022864342, -0.061767999082803726, 0.012833000160753727, -0.19929300248622894, 0.004647000227123499, 0.06289099901914597, 0.06286799907684326, 0.06856299936771393, 0.045747000724077225, 0.03231099992990494, 0.04917699843645096, 0.05418499931693077, 0.045416999608278275, 0.05318700149655342, 0.07152300328016281, 0.00021399999968707561], "hirshfeld-atomic-dipoles": [[-0.0335719995200634, 0.0022609999869018793, 0.005716000217944384], [0.02642199955880642, 0.00455900002270937, 0.0069989999756217], [0.0875369980931282, 0.015184000134468079, 0.1194320023059845], [-0.07724899798631668, -0.0390780009329319, -0.10457199811935425], [-0.005679000169038773, 0.01105900015681982, -0.00241499999538064], [0.023128999397158623, -0.00795000046491623, -0.01954999938607216], [0.044169001281261444, 0.026903999969363213, 0.011965000070631504], [0.07535000145435333, -0.11144500225782394, -0.11480599641799927], [-0.03671399876475334, 0.13819199800491333, 0.09012600034475327], [-0.0878089964389801, -0.06216999888420105, 0.05888599902391434], [-0.034338001161813736, -0.1440040022134781, -0.05806000158190727], [0.02402699925005436, 0.00088900001719594, 0.16371400654315948], [-0.0018939999863505363, -0.12817099690437317, -0.0925230011343956], [-0.034244999289512634, -0.015432000160217285, -0.16106100380420685], [-0.06445399671792984, 0.09965799748897552, 0.0852539986371994], [0.0552619993686676, 0.10905200242996216, -0.08785299956798553], [0.12479300051927567, 0.10454899817705154, 0.010588999837636948], [-0.07719100266695023, -0.01581300050020218, 0.11476100236177444], [-0.08933699876070023, 0.08494699746370316, 0.0856269970536232], [-0.06690999865531921, -0.14214199781417847, -0.03958199918270111], [-0.1487019956111908, -0.06895100325345993, 0.07264599949121475]], "hash": "4239063334416211220082217520477652960968510775816963792532267154142459344881376047674678631313375399814361509158994241770527112879932309991712446660278077", "id": "MD_4239063334416211220082217"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000921138427549031112680
|
10009211384275490311126805996859415366956681483886242631020476910345013349948938173146235246194236187694820896399916818419342892669795795380370776470654938
| 2025-04-16T20:09:21
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -9,840.435416
|
[
[
-0.5563305633418594,
4.594296376386293,
5.53299438946699
],
[
0.12739548012494067,
-0.5601871461906022,
2.220746397467314
],
[
-0.37696418400661863,
0.4862765815762782,
-0.8650341331215113
],
[
1.1093102296382051,
0.19111537593630712,
-3.1751405897144958
],
[
3.2814180361597027,
5.133932719151285,
-0.015104274744767436
],
[
-3.1545194352921047,
-9.692569452535322,
1.1428318713823862
],
[
-0.40972980596118697,
5.544172696552023,
-0.9006830308706568
],
[
0.13416653548189067,
-2.123815902043967,
-0.668389057330889
],
[
0.4482541486482794,
-0.19897621283632927,
-1.9319030458602904
],
[
0.7259740345092586,
-0.6512245291898078,
-1.0560742922860442
],
[
0.358015234256989,
-1.15208120279344,
-0.4740128011864479
],
[
-0.23805624223322458,
1.3519060118571489,
-0.42697479678770733
],
[
0.522709223895468,
-1.4708667090447498,
2.040681703392774
],
[
-1.9716426411945838,
-1.451978378741914,
-1.4239381338982064
]
] |
[] | null | null | null | null | null | null | 10.256849
| 3.551135
| null |
CO_1240645360640876665644250
|
12406453606408766656442506540320048030861510617481395655849154357423858656940177404370164574516495846195524263504143831493270217944000146413621087344219083
|
11671092691407863953978010596701052481031928648065943571049492887137676119699893225711633236585592504351362792197320042192543802876277023750349068678254106
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.653885006904602,
-0.20880652964115143,
-1.1405291557312012
],
[
-0.5748856663703918,
0.09063827991485596,
0.029755406081676483
],
[
-0.8579447865486145,
-0.39485788345336914,
1.424014925956726
],
[
0.18242529034614563,
1.5602869987487793,
0.23520930111408234
],
[
1.3937658071517944,
0.7622905373573303,
-0.2853374779224396
],
[
0.8581668138504028,
-0.35283684730529785,
-0.22963008284568787
],
[
1.2318828105926514,
-1.5842925310134888,
-0.16750697791576385
],
[
-2.10552716255188,
-1.1431524753570557,
-1.0266188383102417
],
[
-1.3831547498703003,
0.2903079092502594,
-2.020381450653076
],
[
-2.4962451457977295,
0.4454878270626068,
-0.6899141669273376
],
[
-1.5506953001022339,
0.20248687267303467,
1.9101148843765259
],
[
-0.9187284111976624,
-1.4243894815444946,
1.5675697326660156
],
[
-0.07435138523578644,
2.340224027633667,
-0.6270017623901367
],
[
0.6581981182098389,
2.09336519241333,
1.172049641609192
]
] |
[
false,
false,
false
] |
C4H7NO2
|
C4H7NO2
|
A7B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2857142857142857,
0.5,
0.07142857142857142,
0.14285714285714285
] |
[
6,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_014__ix_2024"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/5916/MD_1137281488376556439225916.json
| null |
{"cm5-atomic-charges": [-0.24220499396324158, 0.09657300263643265, -0.6788010001182556, -0.012997999787330627, -0.20945100486278534, 0.2685979902744293, -0.3757610023021698, 0.1187720000743866, 0.10999199748039246, 0.0793289989233017, 0.294530987739563, 0.30955299735069275, 0.10361199826002121, 0.13829000294208527, 3.400000059627928e-05], "hirshfeld-atomic-charges": [-0.09706199914216995, 0.060795001685619354, -0.26663199067115784, 0.04400099813938141, -0.13660599291324615, 0.2019370049238205, -0.3417209982872009, 0.05971299856901169, 0.051986001431941986, 0.03200099989771843, 0.11700599640607834, 0.13307200372219086, 0.054958999156951904, 0.08658400177955627, 3.400000059627928e-05], "hirshfeld-atomic-dipoles": [[0.027250999584794044, -0.05987999960780144, -0.05623000115156174], [-0.08658900111913681, -0.008160999976098537, -0.009271999821066856], [-0.12697699666023254, -0.05695199966430664, -0.07799600064754486], [0.015584000386297703, 0.0041149999015033245, 0.03477900102734566], [-0.06745000183582306, 0.00241499999538064, 0.02196500077843666], [0.08277600258588791, 0.04985300078988075, -0.055615998804569244], [-0.03263799846172333, 0.059567999094724655, 0.014684000052511692], [-0.08863700181245804, -0.15416300296783447, 0.02128100022673607], [0.04190700128674507, 0.08586400002241135, -0.1434590071439743], [-0.09879499673843384, 0.06800799816846848, 0.05249600112438202], [-0.1368499994277954, 0.11633600294589996, 0.10556499660015106], [-0.022458000108599663, -0.20864099264144897, 0.04552299901843071], [-0.03584599867463112, 0.10185500234365463, -0.10457699745893478], [0.07807700335979462, 0.09027799963951111, 0.12672600150108337], [-0.4506460130214691, 0.09049499779939651, -0.02413100004196167]], "hash": "11372814883765564392259167089643904387306776861665568683005822730716004122902779800892883727793051092639474504088780518628412096944065151987009912075401974", "id": "MD_1137281488376556439225916"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1000913484545602180722862
|
10009134845456021807228629372067463406792351439336790296740308169828249361968163758515383729501180811509983009337245490721863197288660124892143155013716220
| 2025-04-16T20:29:58
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -40,123.333054
|
[
[
-0.8600196478797877,
0.6667219211737462,
-0.7935307079445896
],
[
0.01841541086916723,
-0.5131328718567271,
0.3363572389371583
],
[
-0.16255426508509385,
-0.4394334109179018,
-0.139410497768229
],
[
0.19358170296484092,
0.5063559623642381,
-0.22478248407873092
],
[
0.8243382609455294,
-0.4279477997309359,
0.24444718426138665
],
[
0.2964068440383033,
0.9474636053611483,
0.3928822121017126
],
[
-0.2578731245973172,
-0.31435154344591815,
-0.08547367340509233
],
[
-0.060259493485921384,
0.22596661604003615,
0.39563089346404806
],
[
0.3655656752605517,
-0.12629163345102795,
0.41521049326947396
],
[
0.14561049614176388,
-0.36517154748607944,
0.20800448093869464
],
[
-0.2700820889907365,
0.5590251382999705,
-0.1725285842988879
],
[
-0.2914487206902541,
-0.17623156578182067,
0.03378186883948696
],
[
0.058318923582464884,
-0.54297284522615,
-0.6105884654981208
]
] |
[] | null | null | null | null | null | null | 1.34679
| 0.673651
| null |
CO_2833022000116704914734314
|
2833022000116704914734314532254696501733562292280843873724943809743678371793443591649744776714882845038024427280924347959434253449111362851534700297695487
|
1319400626518458233597739061614001696371224577201964167454898473829433486418264495519306194517933594959540794782942515135938031468506918560417826687402995
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9029033184051514,
0.379904568195343,
1.4383440017700195
],
[
-0.9129093885421753,
0.06259825080633163,
0.34408536553382874
],
[
-1.52763032913208,
-1.2995808124542236,
-0.6268284320831299
],
[
-0.7750746011734009,
1.4630534648895264,
-0.7262723445892334
],
[
0.44717860221862793,
-0.2916211187839508,
0.9309665560722351
],
[
1.5153030157089233,
-0.5708535313606262,
-0.08885819464921951
],
[
3.0231833457946777,
0.007661730982363224,
0.0024258834309875965
],
[
-1.4921351671218872,
1.2116352319717407,
1.9993048906326294
],
[
-2.8474509716033936,
0.7048349380493164,
0.9552778005599976
],
[
-2.117077350616455,
-0.4631015658378601,
2.0812504291534424
],
[
0.3709369897842407,
-1.2229173183441162,
1.542068362236023
],
[
0.8129528164863586,
0.5262038111686707,
1.5696452856063843
],
[
1.1678102016448975,
-1.138445496559143,
-0.9308738708496094
]
] |
[
false,
false,
false
] |
C4H6Cl2S
|
C4Cl2H6S
|
A6B4C2D
|
[
"C",
"Cl",
"H",
"S"
] |
[
0.3076923076923077,
0.15384615384615385,
0.46153846153846156,
0.07692307692307693
] |
[
6,
6,
17,
17,
6,
6,
16,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_013__ix_3118"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/3458/MD_8036990433427527139123458.json
| null |
{"cm5-atomic-charges": [-0.24330300092697144, 0.09530699998140335, -0.09838800132274628, -0.08627899736166, -0.15838000178337097, -0.059066999703645706, -0.11375600099563599, 0.10539799928665161, 0.1044199988245964, 0.10764600336551666, 0.1200380027294159, 0.1117200031876564, 0.11469800025224686, 5.400000009103678e-05], "hirshfeld-atomic-charges": [-0.09896799921989441, 0.11327499896287918, -0.09321200102567673, -0.08198899775743484, -0.060853999108076096, 0.01683099940419197, -0.12551400065422058, 0.05061599984765053, 0.05264899879693985, 0.053769998252391815, 0.06566599756479263, 0.05413899943232536, 0.053644999861717224, 5.400000009103678e-05], "hirshfeld-atomic-dipoles": [[-0.008833000436425209, -0.006686000153422356, 0.04186899960041046], [-0.0024399999529123306, -0.0002530000056140125, -0.042211998254060745], [0.003593999892473221, -0.016295000910758972, -0.007170999888330698], [0.0018149999668821692, 0.029461000114679337, -0.009177000261843204], [-0.020517000928521156, -0.010417000390589237, 0.020563000813126564], [-0.09132199734449387, -0.06581500172615051, 0.0008270000107586384], [0.04874400049448013, 0.031259000301361084, 0.006283000111579895], [0.05398600175976753, 0.11926300078630447, 0.09155499935150146], [-0.14167499542236328, 0.04607199877500534, -0.05193199962377548], [-0.04011400043964386, -0.1176529973745346, 0.10704600065946579], [-0.00022499999613501132, -0.13168999552726746, 0.09394799917936325], [0.03584099933505058, 0.10968499630689621, 0.10252399742603302], [-0.03491000086069107, -0.08667200058698654, -0.12313099950551987], [-0.1960570067167282, -0.09974200278520584, 0.23099400103092194]], "hash": "8036990433427527139123458226701043534580807680354697468827052573010134621107525735489638230321831933855319070505295759752386070023612294363821883700659969", "id": "MD_8036990433427527139123458"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
PO_1001035154866110620711947
|
10010351548661106207119472961553316396340923190643725577319860017950058604735291806823994557861076466882078115590532170351179820968212064951365722738426906
| 2025-04-16T20:37:32
|
DS_15m7etw1om8a_0
| 1
|
Gaussian 09
|
DFT-wB97X
| -10,903.197995
|
[
[
0.12818085929127196,
2.026648200089688,
-0.5266626153925187
],
[
-0.00857382657594744,
1.106515146015385,
0.7475053422812119
],
[
-1.2778833823625062,
0.0512950411630116,
0.658524357438628
],
[
0.5621664522246709,
-0.23245299821728915,
-1.1377502789938774
],
[
2.865351495944891,
-0.7221650450221708,
0.19224113126897954
],
[
-0.8808547950315794,
-1.1349533707054347,
-0.06995972638201597
],
[
-0.056308199087207786,
1.425022492129567,
2.5322340521908946
],
[
-1.1883717746198514,
-1.6745255460627002,
-1.581385387988966
],
[
0.5806014544906136,
1.3404540049287317,
0.7983234456280164
],
[
-1.115352102995741,
0.6093599586825782,
-0.023151850015364777
],
[
0.7225628728130444,
-2.6678073161687537,
0.09066987126737354
],
[
-0.39722995945643835,
0.17960561327242042,
-0.3700807089732567
],
[
-0.5285494717017112,
-0.9289679836484117,
-1.0826990020878968
],
[
0.18112063060457168,
1.2869314937035168,
0.6774826332569951
],
[
0.07657382881720347,
-0.05862188143225457,
0.08356007434036926
],
[
0.3365659604103164,
-0.6063377041897496,
-0.9888512792338602
]
] |
[] | null | null | null | null | null | null | 2.961202
| 1.665933
| null |
CO_3994174049276990134920737
|
3994174049276990134920737082133128882237259221231775894895029005786198935181546281550468536728571404506282778694581579379939779932107136182774780280492665
|
6681096858721458535200749266048133315591333719971060857502397391063891689369520274160128195468279094720632781278976285918830013366825271959454263389995065
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9350639581680298,
1.7751555442810059,
-0.27529406547546387
],
[
-2.4956319332122803,
0.5625933408737183,
-0.26932230591773987
],
[
-1.5760629177093506,
-0.5781270861625671,
-0.2967666983604431
],
[
-1.3430026769638062,
-1.2552244663238525,
0.9634091854095459
],
[
-0.3165103495121002,
-0.4869898855686188,
0.3268337845802307
],
[
0.8539695143699646,
-1.1545840501785278,
-0.3655802607536316
],
[
2.1131129264831543,
-0.759042501449585,
-0.580829918384552
],
[
2.6107821464538574,
0.4657737612724304,
0.06568516790866852
],
[
2.873166799545288,
1.509535312652588,
0.4614667594432831
],
[
-0.8194077610969543,
1.757957935333252,
-0.3820130228996277
],
[
-2.418909788131714,
2.8532960414886475,
-0.2545159161090851
],
[
-3.528984785079956,
0.3441677987575531,
-0.04101713001728058
],
[
-1.5809755325317383,
-1.2355313301086426,
-1.122864842414856
],
[
-0.023422062397003174,
0.34969010949134827,
0.8939486742019653
],
[
0.5823939442634583,
-2.121873140335083,
-0.7950336337089539
],
[
2.893587112426758,
-1.4213329553604126,
-0.8643994331359863
]
] |
[
false,
false,
false
] |
C7H7NO
|
C7H7NO
|
A7B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4375,
0.4375,
0.0625,
0.0625
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"COMP6v2-wB97X-631Gd__natoms_016__ix_3537"
] | null |
data/MD/3206/MD_6880008875115372829943206.json
|
data/MD/4545/MD_1060152979150774251424545.json
| null |
{"cm5-atomic-charges": [-0.165351003408432, -0.10749000310897827, -0.008222999982535839, -0.25440099835395813, -0.00937699992209673, -0.05380399897694588, -0.08253099769353867, 0.19913700222969055, -0.35931000113487244, 0.10160399973392487, 0.10966700315475464, 0.12099400162696838, 0.12547700107097626, 0.127127006649971, 0.12098199874162674, 0.13554899394512177, 4.999999873689376e-05], "hirshfeld-atomic-charges": [-0.0785129964351654, -0.0494379997253418, 0.0328029990196228, -0.1855980008840561, 0.03145400062203407, 0.0007019999902695417, -0.029541000723838806, 0.08314000070095062, -0.23282599449157715, 0.048618998378515244, 0.06897900253534317, 0.06379300355911255, 0.05443499982357025, 0.053252000361680984, 0.06282000243663788, 0.07596699893474579, 4.999999873689376e-05], "hirshfeld-atomic-dipoles": [[0.0319180004298687, 0.1202630028128624, 0.008101999759674072], [-0.08403100073337555, -0.12656499445438385, -0.015286999754607677], [-0.07738000154495239, -0.029781000688672066, -0.037987999618053436], [0.02251799963414669, 0.057363998144865036, -0.05941300094127655], [0.05518599972128868, -0.017660999670624733, 0.04675399884581566], [-0.09995699673891068, -0.01986600086092949, 0.02607100084424019], [0.12265799939632416, 0.04092400148510933, -0.036858998239040375], [-0.019764000549912453, -0.19935600459575653, -0.05804299935698509], [-0.009208000265061855, 0.0014329999685287476, -0.006457999814301729], [0.14269700646400452, 0.009732999838888645, -0.015433999709784985], [-0.05693800002336502, 0.14941799640655518, 0.001066999975591898], [-0.15927700698375702, -0.04056499898433685, 0.040856000036001205], [-0.008454999886453152, -0.09305799752473831, -0.13185299932956696], [0.04673200100660324, 0.11141099780797958, 0.0955829992890358], [-0.03587299957871437, -0.1439650058746338, -0.06437599658966064], [0.13689100742340088, -0.11382900178432465, -0.039322998374700546], [0.007716999854892492, -0.29409900307655334, -0.2465990036725998]], "hash": "10601529791507742514245458425641052946703625967645457523748849171209239812847150122296562325009201499005218888223053763924364736720216369518285528363908997", "id": "MD_1060152979150774251424545"}
|
{"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-wB97X-631Gd. ColabFit, 2024. https://doi.org/10.60732/cbced4c5
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-wB97X-631Gd. ColabFit, 2024. https://doi.org/10.60732/cbced4c5This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_15m7etw1om8a_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
COMP6v2-wB97X-631Gd
Description
COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 is an extension of the COMP6 benchmark found in the following repository: https://github.com/isayev/COMP6. COMP6v2 is a data set of density functional properties for molecules containing H, C, N, O, S, F, and Cl. It is available at the following levels of theory: wB97X/631Gd (data used to train model in the ANI-2x paper); wB97MD3BJ/def2TZVPP; wB97MV/def2TZVPP; B973c/def2mTZVP. The 6 subsets from COMP6 (ANI-MD, DrugBank, GDB07to09, GDB10to13 Tripeptides, and s66x8) are contained in each of the COMP6v2 datasets corresponding to the above levels of theory.
Dataset authors
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adrian Roitberg, Olexandr Isayev, Ignacio Pickering, Christian Devereux, Kipton Barros
Publication
https://doi.org/10.1021/acs.jctc.0c00121
Original data link
https://doi.org/10.5281/zenodo.10126157
License
CC-BY-4.0
Number of unique molecular configurations
157718
Number of atoms
3897748
Elements included
C, Cl, F, H, N, O, S
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 19